GENERAL INFO

Title: 000074861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41797
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: -271.163772262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4505 0.0001 -0.0589 0.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7639 -37.4519 -46.2072 -0.0002 0.0645 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -271.163772316 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 0.094481 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 -271.069292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4504 -0.0001 0.0597 0.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8307 -37.4519 -46.2066 0.0001 -0.0794 0.0000

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