GENERAL INFO

Title: 000011210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -235.471577656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4744 -0.0514 0.0030 0.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0750 -38.2584 -41.5329 -0.0478 -0.0047 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -235.471599511 Eh
Zero-point correction 0.161348 Eh
Thermal correction to Energy 0.169239 Eh
Thermal correction to Enthalpy 0.170183 Eh
Thermal correction to Gibbs Free Energy 0.130519 Eh
Sum of electronic and zero-point Energies -235.310251 Eh
Sum of electronic and thermal Energies -235.302361 Eh
Sum of electronic and thermal Enthalpies -235.301417 Eh
Sum of electronic and thermal Free Energies -235.341081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4762 -0.0251 0.0015 0.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1377 -38.2544 -41.5329 0.0079 0.0019 0.0031

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