GENERAL INFO

Title: 000007499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -311.563308613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2375 -0.1848 -0.0989 0.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4867 -49.5178 -49.1653 -0.6836 0.5032 -0.5865

JOB |

Energies

Energy Value Units
SCF Done: -311.563309616 Eh
Zero-point correction 0.175520 Eh
Thermal correction to Energy 0.183508 Eh
Thermal correction to Enthalpy 0.184452 Eh
Thermal correction to Gibbs Free Energy 0.143060 Eh
Sum of electronic and zero-point Energies -311.387789 Eh
Sum of electronic and thermal Energies -311.379802 Eh
Sum of electronic and thermal Enthalpies -311.378857 Eh
Sum of electronic and thermal Free Energies -311.420250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2412 -0.1788 0.1006 0.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4589 -49.5307 -49.1790 0.6859 0.4986 0.5887

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