GENERAL INFO

Title: 000011000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6210
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: -271.108143871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2836 -0.0003 0.2404 0.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1926 -39.2311 -44.6345 -0.0022 1.6999 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -271.108141475 Eh
Zero-point correction 0.125417 Eh
Thermal correction to Energy 0.131279 Eh
Thermal correction to Enthalpy 0.132224 Eh
Thermal correction to Gibbs Free Energy 0.096196 Eh
Sum of electronic and zero-point Energies -270.982724 Eh
Sum of electronic and thermal Energies -270.976862 Eh
Sum of electronic and thermal Enthalpies -270.975918 Eh
Sum of electronic and thermal Free Energies -271.011945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3046 0.0000 -0.2133 0.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9826 -39.2309 -44.8777 0.0000 0.9768 0.0000

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