GENERAL INFO

Title: 000136450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69605
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: -273.517279563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0271 0.0373 0.0086 0.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4796 -47.5060 -41.9577 -0.8540 -0.0676 1.5598

JOB |

Energies

Energy Value Units
SCF Done: -273.517268579 Eh
Zero-point correction 0.166769 Eh
Thermal correction to Energy 0.175871 Eh
Thermal correction to Enthalpy 0.176815 Eh
Thermal correction to Gibbs Free Energy 0.132945 Eh
Sum of electronic and zero-point Energies -273.350499 Eh
Sum of electronic and thermal Energies -273.341398 Eh
Sum of electronic and thermal Enthalpies -273.340453 Eh
Sum of electronic and thermal Free Energies -273.384324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0260 0.0030 0.0388 0.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5252 -42.4911 -46.9287 -0.1348 1.0531 2.2501

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