GENERAL INFO

Title: nte
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/7
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C11H12
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

JOB |

Energies

Energy Value Units
SCF Done: -425.858897945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1323 0.0000 0.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5852 -65.7526 -58.7766 0.0000 0.8468 -0.3055

JOB |

Energies

Energy Value Units
SCF Done: -425.858897945 Eh
Zero-point correction 0.187693 Eh
Thermal correction to Energy 0.198258 Eh
Thermal correction to Enthalpy 0.199202 Eh
Thermal correction to Gibbs Free Energy 0.151867 Eh
Sum of electronic and zero-point Energies -425.671205 Eh
Sum of electronic and thermal Energies -425.660640 Eh
Sum of electronic and thermal Enthalpies -425.659696 Eh
Sum of electronic and thermal Free Energies -425.707031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.1323 -0.0000 0.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5852 -65.7526 -58.7767 -0.0000 0.8468 -0.3055

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