GENERAL INFO

Title: 000074400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14
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: -388.763810655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8470 -60.7791 -62.4232 2.0830 -0.0120 -0.0124

JOB |

Energies

Energy Value Units
SCF Done: -388.763810890 Eh
Zero-point correction 0.203804 Eh
Thermal correction to Energy 0.216349 Eh
Thermal correction to Enthalpy 0.217294 Eh
Thermal correction to Gibbs Free Energy 0.163897 Eh
Sum of electronic and zero-point Energies -388.560007 Eh
Sum of electronic and thermal Energies -388.547461 Eh
Sum of electronic and thermal Enthalpies -388.546517 Eh
Sum of electronic and thermal Free Energies -388.599914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8481 -60.7779 -62.4233 2.0806 0.0000 0.0008

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