GENERAL INFO

Title: 000018687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13365
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: -387.698863195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0633 -0.3994 -0.0444 0.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4192 -57.6752 -60.5970 0.8654 0.9097 -2.6220

JOB |

Energies

Energy Value Units
SCF Done: -387.698860839 Eh
Zero-point correction 0.186504 Eh
Thermal correction to Energy 0.196169 Eh
Thermal correction to Enthalpy 0.197113 Eh
Thermal correction to Gibbs Free Energy 0.150661 Eh
Sum of electronic and zero-point Energies -387.512357 Eh
Sum of electronic and thermal Energies -387.502692 Eh
Sum of electronic and thermal Enthalpies -387.501748 Eh
Sum of electronic and thermal Free Energies -387.548200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1178 -0.3214 0.2201 0.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1532 -56.3116 -62.2522 -0.6211 0.9655 0.4750

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