GENERAL INFO

Title: 000292091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O
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: -544.955223589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0698 1.2327 3.0998 3.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4562 -81.7246 -90.3402 -2.7754 -5.6293 -3.3180

JOB |

Energies

Energy Value Units
SCF Done: -544.955160482 Eh
Zero-point correction 0.314740 Eh
Thermal correction to Energy 0.329693 Eh
Thermal correction to Enthalpy 0.330637 Eh
Thermal correction to Gibbs Free Energy 0.272143 Eh
Sum of electronic and zero-point Energies -544.640420 Eh
Sum of electronic and thermal Energies -544.625468 Eh
Sum of electronic and thermal Enthalpies -544.624524 Eh
Sum of electronic and thermal Free Energies -544.683017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0853 2.2131 -2.4956 3.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3873 -84.8609 -87.4176 4.6618 -4.4985 5.4021

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