GENERAL INFO

Title: 000001140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8
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: -271.163772197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4504 -0.0001 -0.0589 0.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7645 -37.4518 -46.2071 0.0001 0.0646 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -271.163772254 Eh
Zero-point correction 0.125651 Eh
Thermal correction to Energy 0.131999 Eh
Thermal correction to Enthalpy 0.132943 Eh
Thermal correction to Gibbs Free Energy 0.094482 Eh
Sum of electronic and zero-point Energies -271.038121 Eh
Sum of electronic and thermal Energies -271.031773 Eh
Sum of electronic and thermal Enthalpies -271.030829 Eh
Sum of electronic and thermal Free Energies -271.069290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4503 -0.0001 0.0597 0.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8313 -37.4517 -46.2066 -0.0002 0.0794 0.0000

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