GENERAL INFO

Title: 000137592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70887
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: -271.073830230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1404 0.2275 -0.0616 0.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5627 -38.6298 -42.3604 -0.5566 -0.0970 0.1120

JOB |

Energies

Energy Value Units
SCF Done: -271.073849829 Eh
Zero-point correction 0.124853 Eh
Thermal correction to Energy 0.130433 Eh
Thermal correction to Enthalpy 0.131377 Eh
Thermal correction to Gibbs Free Energy 0.095856 Eh
Sum of electronic and zero-point Energies -270.948997 Eh
Sum of electronic and thermal Energies -270.943417 Eh
Sum of electronic and thermal Enthalpies -270.942473 Eh
Sum of electronic and thermal Free Energies -270.977994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1544 -0.2169 0.0658 0.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4830 -38.7222 -42.3653 0.7384 0.0903 0.0529

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