GENERAL INFO

Title: 000137118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -273.513224257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3464 0.6529 0.1538 0.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5161 -42.8791 -46.6979 0.9069 0.6343 0.0907

JOB |

Energies

Energy Value Units
SCF Done: -273.513231077 Eh
Zero-point correction 0.166458 Eh
Thermal correction to Energy 0.175559 Eh
Thermal correction to Enthalpy 0.176503 Eh
Thermal correction to Gibbs Free Energy 0.133154 Eh
Sum of electronic and zero-point Energies -273.346773 Eh
Sum of electronic and thermal Energies -273.337672 Eh
Sum of electronic and thermal Enthalpies -273.336728 Eh
Sum of electronic and thermal Free Energies -273.380077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3314 0.6598 0.1568 0.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4749 -42.9774 -46.7282 0.9220 0.5118 0.0176

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