GENERAL INFO

Title: 000137490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70973
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: -273.477605052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2282 -0.0273 -0.0413 1.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3905 -45.6413 -45.0073 0.0771 -0.7894 -0.0483

JOB |

Energies

Energy Value Units
SCF Done: -273.477624179 Eh
Zero-point correction 0.166808 Eh
Thermal correction to Energy 0.175844 Eh
Thermal correction to Enthalpy 0.176788 Eh
Thermal correction to Gibbs Free Energy 0.133362 Eh
Sum of electronic and zero-point Energies -273.310816 Eh
Sum of electronic and thermal Energies -273.301780 Eh
Sum of electronic and thermal Enthalpies -273.300836 Eh
Sum of electronic and thermal Free Energies -273.344262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2274 0.0017 0.0638 1.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8093 -45.6451 -45.0324 0.0096 -0.7560 -0.0026

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