GENERAL INFO

Title: 000068537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -962.818281441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8367 0.9855 -2.9258 3.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0631 -121.6547 -135.4136 22.8137 -14.1082 2.4710

JOB |

Energies

Energy Value Units
SCF Done: -962.818281685 Eh
Zero-point correction 0.388253 Eh
Thermal correction to Energy 0.408133 Eh
Thermal correction to Enthalpy 0.409077 Eh
Thermal correction to Gibbs Free Energy 0.341102 Eh
Sum of electronic and zero-point Energies -962.430029 Eh
Sum of electronic and thermal Energies -962.410149 Eh
Sum of electronic and thermal Enthalpies -962.409205 Eh
Sum of electronic and thermal Free Energies -962.477179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8267 1.0097 -2.9203 3.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2382 -122.4356 -135.2583 23.2198 -13.6849 2.7189

Report data Creative Commons License
This HTML file Creative Commons License