GENERAL INFO

Title: /M062X ST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479069
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C8H8
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -309.620445426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1539 0.0041 0.0023 0.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8860 -42.4362 -53.1446 0.0226 -0.1101 0.2287

JOB |

Energies

Energy Value Units
SCF Done: -309.620445426 Eh
Zero-point correction 0.134411 Eh
Thermal correction to Energy 0.141168 Eh
Thermal correction to Enthalpy 0.142113 Eh
Thermal correction to Gibbs Free Energy 0.102581 Eh
Sum of electronic and zero-point Energies -309.486034 Eh
Sum of electronic and thermal Energies -309.479277 Eh
Sum of electronic and thermal Enthalpies -309.478333 Eh
Sum of electronic and thermal Free Energies -309.517864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1539 0.0041 0.0023 0.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8860 -42.4362 -53.1446 0.0226 -0.1101 0.2287

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