GENERAL INFO

Title: 000228311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142450
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: -544.954628569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6112 -1.9967 -1.5731 3.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9256 -86.2257 -82.5459 7.9373 4.7585 -3.6012

JOB |

Energies

Energy Value Units
SCF Done: -544.954647451 Eh
Zero-point correction 0.313775 Eh
Thermal correction to Energy 0.328998 Eh
Thermal correction to Enthalpy 0.329942 Eh
Thermal correction to Gibbs Free Energy 0.271800 Eh
Sum of electronic and zero-point Energies -544.640873 Eh
Sum of electronic and thermal Energies -544.625649 Eh
Sum of electronic and thermal Enthalpies -544.624705 Eh
Sum of electronic and thermal Free Energies -544.682847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5710 2.0623 -1.5543 3.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8355 -86.8540 -82.4970 8.2638 -4.7076 3.7602

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