GENERAL INFO

Title: 000135516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -961.607426781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2917 0.9807 -2.1072 4.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3615 -135.8085 -128.0648 19.1729 -1.3533 -7.0829

JOB |

Energies

Energy Value Units
SCF Done: -961.607427939 Eh
Zero-point correction 0.364427 Eh
Thermal correction to Energy 0.384076 Eh
Thermal correction to Enthalpy 0.385020 Eh
Thermal correction to Gibbs Free Energy 0.317535 Eh
Sum of electronic and zero-point Energies -961.243001 Eh
Sum of electronic and thermal Energies -961.223352 Eh
Sum of electronic and thermal Enthalpies -961.222408 Eh
Sum of electronic and thermal Free Energies -961.289893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2865 -1.0701 2.0739 4.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8338 -135.5414 -128.6353 -19.5650 1.0120 -7.2683

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