GENERAL INFO

Title: 000143166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75825
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: -387.510879741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1443 -0.0002 0.0006 0.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7801 -60.6499 -56.5931 0.0074 0.0001 -1.2740

JOB |

Energies

Energy Value Units
SCF Done: -387.510895081 Eh
Zero-point correction 0.182607 Eh
Thermal correction to Energy 0.191957 Eh
Thermal correction to Enthalpy 0.192901 Eh
Thermal correction to Gibbs Free Energy 0.149067 Eh
Sum of electronic and zero-point Energies -387.328288 Eh
Sum of electronic and thermal Energies -387.318938 Eh
Sum of electronic and thermal Enthalpies -387.317994 Eh
Sum of electronic and thermal Free Energies -387.361828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1444 0.0002 -0.0003 0.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7508 -60.5987 -56.6442 -0.0046 -0.0069 1.3517

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