GENERAL INFO

Title: 000227643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O
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: -735.257276130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5360 -0.2462 -0.1852 4.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7377 -99.7198 -109.1930 3.2160 0.9245 -1.3893

JOB |

Energies

Energy Value Units
SCF Done: -735.257255000 Eh
Zero-point correction 0.344734 Eh
Thermal correction to Energy 0.362018 Eh
Thermal correction to Enthalpy 0.362962 Eh
Thermal correction to Gibbs Free Energy 0.300842 Eh
Sum of electronic and zero-point Energies -734.912521 Eh
Sum of electronic and thermal Energies -734.895237 Eh
Sum of electronic and thermal Enthalpies -734.894293 Eh
Sum of electronic and thermal Free Energies -734.956413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5212 -0.4105 0.2488 4.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8406 -99.9417 -109.2742 -3.9571 1.2097 1.3376

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