GENERAL INFO

Title: 000077345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48094
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: -273.525494204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6164 -0.0019 0.0370 0.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9770 -46.5673 -42.1362 -0.0065 0.0141 -0.0219

JOB |

Energies

Energy Value Units
SCF Done: -273.525494562 Eh
Zero-point correction 0.170206 Eh
Thermal correction to Energy 0.176885 Eh
Thermal correction to Enthalpy 0.177829 Eh
Thermal correction to Gibbs Free Energy 0.139375 Eh
Sum of electronic and zero-point Energies -273.355288 Eh
Sum of electronic and thermal Energies -273.348610 Eh
Sum of electronic and thermal Enthalpies -273.347666 Eh
Sum of electronic and thermal Free Energies -273.386119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6165 0.0009 0.0353 0.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0295 -46.5672 -42.1359 -0.0034 -0.0245 0.0329

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