GENERAL INFO

Title: 000249698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153136
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: -965.182039094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2787 1.1125 3.0763 4.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1504 -130.1289 -141.1583 -11.4814 1.0752 -4.5626

JOB |

Energies

Energy Value Units
SCF Done: -965.182072339 Eh
Zero-point correction 0.433994 Eh
Thermal correction to Energy 0.454245 Eh
Thermal correction to Enthalpy 0.455189 Eh
Thermal correction to Gibbs Free Energy 0.387433 Eh
Sum of electronic and zero-point Energies -964.748078 Eh
Sum of electronic and thermal Energies -964.727827 Eh
Sum of electronic and thermal Enthalpies -964.726883 Eh
Sum of electronic and thermal Free Energies -964.794639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2598 1.1596 3.0789 4.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9175 -130.1851 -141.0223 -11.3383 1.6660 -4.6098

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