GENERAL INFO

Title: 000140067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73991
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: -388.796956701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0860 -0.4067 -0.1175 0.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3493 -62.2262 -61.9055 0.7629 -0.6535 0.0435

JOB |

Energies

Energy Value Units
SCF Done: -388.796960762 Eh
Zero-point correction 0.204957 Eh
Thermal correction to Energy 0.216881 Eh
Thermal correction to Enthalpy 0.217826 Eh
Thermal correction to Gibbs Free Energy 0.165937 Eh
Sum of electronic and zero-point Energies -388.592003 Eh
Sum of electronic and thermal Energies -388.580079 Eh
Sum of electronic and thermal Enthalpies -388.579135 Eh
Sum of electronic and thermal Free Energies -388.631024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0847 0.4045 0.1258 0.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3667 -62.3074 -61.9011 -0.8335 0.7014 0.0152

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