GENERAL INFO

Title: 000074274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42306
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: -387.681839098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3391 -0.0920 -0.0401 0.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7569 -56.0059 -61.9125 -0.7787 2.1359 1.6473

JOB |

Energies

Energy Value Units
SCF Done: -387.681831044 Eh
Zero-point correction 0.187803 Eh
Thermal correction to Energy 0.196859 Eh
Thermal correction to Enthalpy 0.197803 Eh
Thermal correction to Gibbs Free Energy 0.152189 Eh
Sum of electronic and zero-point Energies -387.494028 Eh
Sum of electronic and thermal Energies -387.484973 Eh
Sum of electronic and thermal Enthalpies -387.484028 Eh
Sum of electronic and thermal Free Energies -387.529642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3375 -0.0947 -0.0458 0.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7985 -56.0712 -61.8710 -0.7862 2.0990 1.7744

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