GENERAL INFO

Title: 000219379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O
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: -811.339651277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4451 -0.9078 2.4541 2.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2807 -112.9774 -122.0702 -0.0759 -4.7322 -3.7435

JOB |

Energies

Energy Value Units
SCF Done: -811.339631650 Eh
Zero-point correction 0.353059 Eh
Thermal correction to Energy 0.372759 Eh
Thermal correction to Enthalpy 0.373703 Eh
Thermal correction to Gibbs Free Energy 0.302705 Eh
Sum of electronic and zero-point Energies -810.986573 Eh
Sum of electronic and thermal Energies -810.966873 Eh
Sum of electronic and thermal Enthalpies -810.965929 Eh
Sum of electronic and thermal Free Energies -811.036926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1668 -0.6116 -2.5778 2.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9036 -114.5126 -120.1963 1.1519 -4.3477 4.8139

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