GENERAL INFO

Title: 000185032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 4
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: -1036.73494549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3014 -0.6718 0.5064 0.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8187 -118.3874 -132.7813 14.7492 7.9824 0.8451

JOB |

Energies

Energy Value Units
SCF Done: -1036.73495182 Eh
Zero-point correction 0.366109 Eh
Thermal correction to Energy 0.388809 Eh
Thermal correction to Enthalpy 0.389753 Eh
Thermal correction to Gibbs Free Energy 0.312144 Eh
Sum of electronic and zero-point Energies -1036.368843 Eh
Sum of electronic and thermal Energies -1036.346143 Eh
Sum of electronic and thermal Enthalpies -1036.345199 Eh
Sum of electronic and thermal Free Energies -1036.422807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5608 -0.6474 0.2546 0.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4371 -128.7441 -133.4477 7.5165 11.9815 -0.7869

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