GENERAL INFO

Title: 000140583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72598
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: -469.743717057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2181 0.1955 0.0127 0.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1879 -78.8811 -76.7037 1.5902 -0.2702 -0.1841

JOB |

Energies

Energy Value Units
SCF Done: -469.743715624 Eh
Zero-point correction 0.307123 Eh
Thermal correction to Energy 0.323310 Eh
Thermal correction to Enthalpy 0.324254 Eh
Thermal correction to Gibbs Free Energy 0.261129 Eh
Sum of electronic and zero-point Energies -469.436593 Eh
Sum of electronic and thermal Energies -469.420406 Eh
Sum of electronic and thermal Enthalpies -469.419462 Eh
Sum of electronic and thermal Free Energies -469.482587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2148 0.1992 0.0134 0.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1722 -78.9760 -76.7063 1.4999 -0.2568 -0.1902

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