GENERAL INFO

Title: 000140877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73789
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: -469.743958373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0698 0.0011 -0.0215 0.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1589 -76.9170 -76.3542 1.7459 -0.0582 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -469.743953102 Eh
Zero-point correction 0.306551 Eh
Thermal correction to Energy 0.323073 Eh
Thermal correction to Enthalpy 0.324017 Eh
Thermal correction to Gibbs Free Energy 0.259483 Eh
Sum of electronic and zero-point Energies -469.437402 Eh
Sum of electronic and thermal Energies -469.420880 Eh
Sum of electronic and thermal Enthalpies -469.419936 Eh
Sum of electronic and thermal Free Energies -469.484470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0698 -0.0015 0.0215 0.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1641 -76.9261 -76.3542 -1.7353 0.0396 -0.0029

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