GENERAL INFO

Title: 000250152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O3
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: -965.172235015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8246 0.1379 0.4740 1.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1716 -137.5374 -128.3861 -2.5839 6.7178 -4.4110

JOB |

Energies

Energy Value Units
SCF Done: -965.172236277 Eh
Zero-point correction 0.427803 Eh
Thermal correction to Energy 0.451737 Eh
Thermal correction to Enthalpy 0.452681 Eh
Thermal correction to Gibbs Free Energy 0.371149 Eh
Sum of electronic and zero-point Energies -964.744433 Eh
Sum of electronic and thermal Energies -964.720499 Eh
Sum of electronic and thermal Enthalpies -964.719555 Eh
Sum of electronic and thermal Free Energies -964.801088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8198 -0.1792 -0.4778 1.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4805 -137.8778 -128.0740 2.7230 -6.7944 -3.9191

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