GENERAL INFO

Title: 000013023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10342
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: -387.727245824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6753 0.1264 -0.0055 0.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1061 -55.8235 -63.0945 -0.1870 -0.7665 -1.5673

JOB |

Energies

Energy Value Units
SCF Done: -387.727248851 Eh
Zero-point correction 0.189197 Eh
Thermal correction to Energy 0.197699 Eh
Thermal correction to Enthalpy 0.198643 Eh
Thermal correction to Gibbs Free Energy 0.156106 Eh
Sum of electronic and zero-point Energies -387.538052 Eh
Sum of electronic and thermal Energies -387.529550 Eh
Sum of electronic and thermal Enthalpies -387.528605 Eh
Sum of electronic and thermal Free Energies -387.571143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6747 0.1299 0.0056 0.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2495 -55.8591 -63.0519 0.1901 -0.8008 1.6493

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