GENERAL INFO

Title: 000015317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12532
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: -387.695772501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2517 -0.1758 -0.1341 0.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9287 -55.8250 -62.5471 -1.2837 -1.7031 0.1335

JOB |

Energies

Energy Value Units
SCF Done: -387.695792608 Eh
Zero-point correction 0.186036 Eh
Thermal correction to Energy 0.195866 Eh
Thermal correction to Enthalpy 0.196810 Eh
Thermal correction to Gibbs Free Energy 0.150701 Eh
Sum of electronic and zero-point Energies -387.509757 Eh
Sum of electronic and thermal Energies -387.499927 Eh
Sum of electronic and thermal Enthalpies -387.498983 Eh
Sum of electronic and thermal Free Energies -387.545091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2609 0.1571 0.1398 0.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8187 -55.9857 -62.5513 1.2867 1.7286 0.3169

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