GENERAL INFO

Title: 000069848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49609
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: -387.703893060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6787 -0.0666 -0.0762 0.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1933 -59.2866 -60.1769 0.3399 -0.0404 5.3337

JOB |

Energies

Energy Value Units
SCF Done: -387.703880564 Eh
Zero-point correction 0.186226 Eh
Thermal correction to Energy 0.196181 Eh
Thermal correction to Enthalpy 0.197125 Eh
Thermal correction to Gibbs Free Energy 0.150723 Eh
Sum of electronic and zero-point Energies -387.517655 Eh
Sum of electronic and thermal Energies -387.507699 Eh
Sum of electronic and thermal Enthalpies -387.506755 Eh
Sum of electronic and thermal Free Energies -387.553157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6765 0.1139 -0.0061 0.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3573 -54.4801 -64.9961 -0.2022 0.1496 -0.9862

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