GENERAL INFO

Title: 000142789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76098
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: -271.021011827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5733 0.0000 0.0098 0.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3736 -40.7593 -41.6495 -0.0002 -1.7368 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -271.021012113 Eh
Zero-point correction 0.124811 Eh
Thermal correction to Energy 0.129897 Eh
Thermal correction to Enthalpy 0.130841 Eh
Thermal correction to Gibbs Free Energy 0.096543 Eh
Sum of electronic and zero-point Energies -270.896201 Eh
Sum of electronic and thermal Energies -270.891115 Eh
Sum of electronic and thermal Enthalpies -270.890171 Eh
Sum of electronic and thermal Free Energies -270.924469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5734 0.0000 -0.0080 0.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2636 -40.7592 -41.7554 0.0000 1.6661 0.0000

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