GENERAL INFO

Title: 000247853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O3
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: -966.426593049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0107 -0.9340 1.5719 6.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8106 -133.1015 -131.7639 14.9562 6.2680 -1.2804

JOB |

Energies

Energy Value Units
SCF Done: -966.426602499 Eh
Zero-point correction 0.456165 Eh
Thermal correction to Energy 0.477366 Eh
Thermal correction to Enthalpy 0.478310 Eh
Thermal correction to Gibbs Free Energy 0.408999 Eh
Sum of electronic and zero-point Energies -965.970438 Eh
Sum of electronic and thermal Energies -965.949236 Eh
Sum of electronic and thermal Enthalpies -965.948292 Eh
Sum of electronic and thermal Free Energies -966.017604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0173 -0.9651 -1.5269 6.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3880 -133.2621 -131.8192 -15.2685 6.5641 1.4069

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