GENERAL INFO

Title: 000155912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 3
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: -808.209449924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9274 3.6007 -1.6893 5.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7213 -118.2949 -103.1872 -21.4835 0.5830 -4.8226

JOB |

Energies

Energy Value Units
SCF Done: -808.209442860 Eh
Zero-point correction 0.316703 Eh
Thermal correction to Energy 0.334132 Eh
Thermal correction to Enthalpy 0.335076 Eh
Thermal correction to Gibbs Free Energy 0.273202 Eh
Sum of electronic and zero-point Energies -807.892740 Eh
Sum of electronic and thermal Energies -807.875311 Eh
Sum of electronic and thermal Enthalpies -807.874367 Eh
Sum of electronic and thermal Free Energies -807.936241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8347 3.6468 -1.7994 5.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5775 -119.6799 -103.0655 -22.0682 1.4976 -4.1612

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