GENERAL INFO

Title: 000025610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17483
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: -544.929342238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7376 0.0924 -2.1545 4.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0076 -80.8788 -84.1693 -6.8365 5.8312 1.3712

JOB |

Energies

Energy Value Units
SCF Done: -544.929352114 Eh
Zero-point correction 0.311346 Eh
Thermal correction to Energy 0.328102 Eh
Thermal correction to Enthalpy 0.329046 Eh
Thermal correction to Gibbs Free Energy 0.264433 Eh
Sum of electronic and zero-point Energies -544.618006 Eh
Sum of electronic and thermal Energies -544.601250 Eh
Sum of electronic and thermal Enthalpies -544.600306 Eh
Sum of electronic and thermal Free Energies -544.664919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6713 0.3797 -2.2355 4.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9420 -82.1719 -84.4812 -8.0997 6.1054 2.2543

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