GENERAL INFO

Title: 000224000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O3
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: -964.038002391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5166 -1.0404 -3.2138 4.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4350 -122.9702 -137.0304 -8.7389 -25.3630 -2.2006

JOB |

Energies

Energy Value Units
SCF Done: -964.037992128 Eh
Zero-point correction 0.411789 Eh
Thermal correction to Energy 0.431854 Eh
Thermal correction to Enthalpy 0.432798 Eh
Thermal correction to Gibbs Free Energy 0.364360 Eh
Sum of electronic and zero-point Energies -963.626203 Eh
Sum of electronic and thermal Energies -963.606138 Eh
Sum of electronic and thermal Enthalpies -963.605194 Eh
Sum of electronic and thermal Free Energies -963.673633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5630 1.0173 -3.1844 4.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8993 -122.9937 -137.6723 -8.9387 25.8970 2.3111

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