GENERAL INFO

Title: 000189086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -809.402937714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9134 -4.5499 0.1263 4.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7805 -109.5406 -105.4117 -17.1565 -5.7635 -3.3978

JOB |

Energies

Energy Value Units
SCF Done: -809.402911924 Eh
Zero-point correction 0.341874 Eh
Thermal correction to Energy 0.359070 Eh
Thermal correction to Enthalpy 0.360014 Eh
Thermal correction to Gibbs Free Energy 0.298975 Eh
Sum of electronic and zero-point Energies -809.061038 Eh
Sum of electronic and thermal Energies -809.043842 Eh
Sum of electronic and thermal Enthalpies -809.042898 Eh
Sum of electronic and thermal Free Energies -809.103937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9207 -4.5484 -0.0457 4.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9363 -109.8741 -105.5495 17.2701 -6.1158 3.5146

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