GENERAL INFO

Title: 000032936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22129
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: -469.756861388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4246 0.1326 -0.0934 0.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1879 -79.6279 -73.8724 -1.2702 1.1541 -0.4474

JOB |

Energies

Energy Value Units
SCF Done: -469.756854618 Eh
Zero-point correction 0.306165 Eh
Thermal correction to Energy 0.322145 Eh
Thermal correction to Enthalpy 0.323089 Eh
Thermal correction to Gibbs Free Energy 0.259915 Eh
Sum of electronic and zero-point Energies -469.450690 Eh
Sum of electronic and thermal Energies -469.434710 Eh
Sum of electronic and thermal Enthalpies -469.433766 Eh
Sum of electronic and thermal Free Energies -469.496940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4233 -0.1371 -0.0930 0.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2201 -79.6594 -73.8583 -1.2778 -1.1499 0.3966

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