GENERAL INFO

Title: 000118180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 1
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: -544.914777140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3689 1.3813 2.0210 3.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4739 -84.3951 -83.9060 9.5570 7.1822 -3.9408

JOB |

Energies

Energy Value Units
SCF Done: -544.914816698 Eh
Zero-point correction 0.309538 Eh
Thermal correction to Energy 0.326546 Eh
Thermal correction to Enthalpy 0.327490 Eh
Thermal correction to Gibbs Free Energy 0.263310 Eh
Sum of electronic and zero-point Energies -544.605279 Eh
Sum of electronic and thermal Energies -544.588271 Eh
Sum of electronic and thermal Enthalpies -544.587326 Eh
Sum of electronic and thermal Free Energies -544.651507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2525 1.5628 2.0215 3.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1858 -85.7126 -84.1350 10.0311 6.9068 -4.5865

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