GENERAL INFO

Title: octatetraene
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/55
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C8H12N2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -421.091013063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6475 -52.9674 -68.9221 1.5195 11.6543 0.2023

JOB |

Energies

Energy Value Units
SCF Done: -421.091013063 Eh
Zero-point correction 0.181244 Eh
Thermal correction to Energy 0.193108 Eh
Thermal correction to Enthalpy 0.194053 Eh
Thermal correction to Gibbs Free Energy 0.143604 Eh
Sum of electronic and zero-point Energies -420.909769 Eh
Sum of electronic and thermal Energies -420.897905 Eh
Sum of electronic and thermal Enthalpies -420.896960 Eh
Sum of electronic and thermal Free Energies -420.947409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6478 -52.9674 -68.9221 1.5195 11.6543 0.2023

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