GENERAL INFO

Title: 000257422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O4
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: -1039.18329211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3950 0.5705 0.6604 6.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8097 -131.7530 -138.9583 -3.7893 -13.0794 -4.4424

JOB |

Energies

Energy Value Units
SCF Done: -1039.18315183 Eh
Zero-point correction 0.414839 Eh
Thermal correction to Energy 0.436539 Eh
Thermal correction to Enthalpy 0.437483 Eh
Thermal correction to Gibbs Free Energy 0.362801 Eh
Sum of electronic and zero-point Energies -1038.768313 Eh
Sum of electronic and thermal Energies -1038.746613 Eh
Sum of electronic and thermal Enthalpies -1038.745668 Eh
Sum of electronic and thermal Free Energies -1038.820351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3800 0.8373 0.5029 6.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7076 -132.6507 -137.9801 -4.2990 -13.1094 -4.8876

Report data Creative Commons License
This HTML file Creative Commons License