GENERAL INFO

Title: 000012350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12825
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: -273.478449963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0850 0.2482 0.0012 1.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4060 -44.4678 -44.8838 -1.3308 -0.0013 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -273.478448221 Eh
Zero-point correction 0.166761 Eh
Thermal correction to Energy 0.175967 Eh
Thermal correction to Enthalpy 0.176911 Eh
Thermal correction to Gibbs Free Energy 0.132564 Eh
Sum of electronic and zero-point Energies -273.311687 Eh
Sum of electronic and thermal Energies -273.302481 Eh
Sum of electronic and thermal Enthalpies -273.301537 Eh
Sum of electronic and thermal Free Energies -273.345884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0854 0.2463 -0.0001 1.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8873 -44.4759 -44.8837 1.2702 0.0086 0.0050

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