GENERAL INFO

Title: 000069821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22
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: -469.732956362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1193 -0.3945 -0.0474 1.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3053 -77.3861 -76.8351 -0.6893 0.0000 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -469.733006249 Eh
Zero-point correction 0.306484 Eh
Thermal correction to Energy 0.322537 Eh
Thermal correction to Enthalpy 0.323481 Eh
Thermal correction to Gibbs Free Energy 0.261461 Eh
Sum of electronic and zero-point Energies -469.426522 Eh
Sum of electronic and thermal Energies -469.410469 Eh
Sum of electronic and thermal Enthalpies -469.409525 Eh
Sum of electronic and thermal Free Energies -469.471545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1170 0.4037 0.0065 1.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8955 -77.3806 -76.8396 0.5189 0.0025 0.0521

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