GENERAL INFO

Title: 000141558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12
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: -387.614618688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5598 0.0002 0.0000 0.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8294 -56.4827 -62.1590 0.0003 -0.0019 -2.7677

JOB |

Energies

Energy Value Units
SCF Done: -387.614625868 Eh
Zero-point correction 0.186407 Eh
Thermal correction to Energy 0.195011 Eh
Thermal correction to Enthalpy 0.195955 Eh
Thermal correction to Gibbs Free Energy 0.153607 Eh
Sum of electronic and zero-point Energies -387.428219 Eh
Sum of electronic and thermal Energies -387.419615 Eh
Sum of electronic and thermal Enthalpies -387.418671 Eh
Sum of electronic and thermal Free Energies -387.461019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5598 -0.0001 -0.0001 0.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9004 -56.4190 -62.2228 0.0001 0.0000 -2.7010

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