GENERAL INFO

Title: /B3LYP ST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478994
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C8H8
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -309.796775386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2062 0.0045 -0.0001 0.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6326 -42.8752 -52.9766 -0.0148 0.0006 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -309.796775386 Eh
Zero-point correction 0.133301 Eh
Thermal correction to Energy 0.140060 Eh
Thermal correction to Enthalpy 0.141004 Eh
Thermal correction to Gibbs Free Energy 0.101823 Eh
Sum of electronic and zero-point Energies -309.663474 Eh
Sum of electronic and thermal Energies -309.656715 Eh
Sum of electronic and thermal Enthalpies -309.655771 Eh
Sum of electronic and thermal Free Energies -309.694952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2062 0.0045 -0.0001 0.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6326 -42.8752 -52.9766 -0.0148 0.0006 -0.0010

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