GENERAL INFO

Title: 000137859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70672
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: -271.115460837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1617 0.0000 0.0002 1.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1528 -37.8006 -46.5080 -0.0001 0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -271.115460836 Eh
Zero-point correction 0.124922 Eh
Thermal correction to Energy 0.130973 Eh
Thermal correction to Enthalpy 0.131917 Eh
Thermal correction to Gibbs Free Energy 0.095313 Eh
Sum of electronic and zero-point Energies -270.990539 Eh
Sum of electronic and thermal Energies -270.984488 Eh
Sum of electronic and thermal Enthalpies -270.983543 Eh
Sum of electronic and thermal Free Energies -271.020148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1617 0.0000 0.0002 1.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1759 -37.8006 -46.5080 -0.0001 0.0004 -0.0001

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