GENERAL INFO

Title: 000069829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49624
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: -273.542113944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0658 0.0001 0.0751 0.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6152 -42.9197 -44.7761 0.0003 0.1035 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -273.542114156 Eh
Zero-point correction 0.169284 Eh
Thermal correction to Energy 0.177243 Eh
Thermal correction to Enthalpy 0.178187 Eh
Thermal correction to Gibbs Free Energy 0.137501 Eh
Sum of electronic and zero-point Energies -273.372830 Eh
Sum of electronic and thermal Energies -273.364872 Eh
Sum of electronic and thermal Enthalpies -273.363927 Eh
Sum of electronic and thermal Free Energies -273.404613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0657 0.0000 0.0752 0.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6177 -42.9197 -44.7753 0.0000 0.1033 0.0000

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