GENERAL INFO

Title: 000137931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70614
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: -273.495797724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2018 0.5965 0.0160 0.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4220 -43.7762 -45.8305 0.1076 1.3809 -0.3188

JOB |

Energies

Energy Value Units
SCF Done: -273.495781691 Eh
Zero-point correction 0.167483 Eh
Thermal correction to Energy 0.175784 Eh
Thermal correction to Enthalpy 0.176728 Eh
Thermal correction to Gibbs Free Energy 0.135293 Eh
Sum of electronic and zero-point Energies -273.328299 Eh
Sum of electronic and thermal Energies -273.319998 Eh
Sum of electronic and thermal Enthalpies -273.319054 Eh
Sum of electronic and thermal Free Energies -273.360489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1622 0.5935 0.1350 0.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3264 -44.0145 -45.7161 -0.4203 1.2316 0.6990

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