GENERAL INFO

Title: C8
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/345
Program: Gaussian 16 ES64L-G16RevC.01
Author: Leitherer, Susanne
Formula: C8H8
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -309.315078475 Eh

Spin

S^2

S**2 before annihilation = 2.0892

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0943 0.0273 0.0049 0.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4837 -43.1310 -52.9293 -0.1449 -0.5533 0.1219

JOB |

Energies

Energy Value Units
SCF Done: -309.315078475 Eh
Zero-point correction 0.129089 Eh
Thermal correction to Energy 0.136062 Eh
Thermal correction to Enthalpy 0.137006 Eh
Thermal correction to Gibbs Free Energy 0.097517 Eh
Sum of electronic and zero-point Energies -309.185990 Eh
Sum of electronic and thermal Energies -309.179017 Eh
Sum of electronic and thermal Enthalpies -309.178072 Eh
Sum of electronic and thermal Free Energies -309.217562 Eh

Spin

S^2

S**2 before annihilation = 2.0892

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0943 0.0274 0.0049 0.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4837 -43.1310 -52.9293 -0.1449 -0.5533 0.1219

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