GENERAL INFO

Title: 000187809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 2
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: -733.053692831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2573 -1.9081 -4.2641 5.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3900 -100.4241 -105.4018 -8.4533 -11.7203 -4.4173

JOB |

Energies

Energy Value Units
SCF Done: -733.053680507 Eh
Zero-point correction 0.314953 Eh
Thermal correction to Energy 0.330933 Eh
Thermal correction to Enthalpy 0.331877 Eh
Thermal correction to Gibbs Free Energy 0.272537 Eh
Sum of electronic and zero-point Energies -732.738728 Eh
Sum of electronic and thermal Energies -732.722748 Eh
Sum of electronic and thermal Enthalpies -732.721804 Eh
Sum of electronic and thermal Free Energies -732.781144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1794 -1.7641 -4.3833 5.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3545 -100.1751 -106.0865 -8.1149 -12.2318 -4.4225

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