GENERAL INFO

Title: 000272844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O2
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: -886.457293565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1026 3.0575 -1.1439 3.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0051 -123.2886 -124.0400 3.8100 12.1859 3.4017

JOB |

Energies

Energy Value Units
SCF Done: -886.457261583 Eh
Zero-point correction 0.361684 Eh
Thermal correction to Energy 0.380593 Eh
Thermal correction to Enthalpy 0.381538 Eh
Thermal correction to Gibbs Free Energy 0.315162 Eh
Sum of electronic and zero-point Energies -886.095577 Eh
Sum of electronic and thermal Energies -886.076668 Eh
Sum of electronic and thermal Enthalpies -886.075724 Eh
Sum of electronic and thermal Free Energies -886.142100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5098 3.0384 -1.0831 3.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8851 -122.1013 -126.6686 3.3561 12.4241 3.9525

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