GENERAL INFO

Title: 000141361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73414
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: -387.687571028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5857 -0.4886 0.0656 0.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0090 -55.5089 -63.3498 -0.5930 2.1260 -0.4836

JOB |

Energies

Energy Value Units
SCF Done: -387.687581316 Eh
Zero-point correction 0.187267 Eh
Thermal correction to Energy 0.196537 Eh
Thermal correction to Enthalpy 0.197481 Eh
Thermal correction to Gibbs Free Energy 0.152667 Eh
Sum of electronic and zero-point Energies -387.500314 Eh
Sum of electronic and thermal Energies -387.491045 Eh
Sum of electronic and thermal Enthalpies -387.490100 Eh
Sum of electronic and thermal Free Energies -387.534915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5923 0.4805 -0.0664 0.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0888 -55.5566 -63.3370 0.5487 -2.1562 -0.4422

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