GENERAL INFO

Title: 000244472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149205
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: -965.178346312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4414 0.3916 -0.1953 1.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5192 -132.2893 -132.2774 -1.5769 3.3784 0.6950

JOB |

Energies

Energy Value Units
SCF Done: -965.178249081 Eh
Zero-point correction 0.427106 Eh
Thermal correction to Energy 0.450210 Eh
Thermal correction to Enthalpy 0.451154 Eh
Thermal correction to Gibbs Free Energy 0.369677 Eh
Sum of electronic and zero-point Energies -964.751144 Eh
Sum of electronic and thermal Energies -964.728040 Eh
Sum of electronic and thermal Enthalpies -964.727095 Eh
Sum of electronic and thermal Free Energies -964.808572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4386 -0.3889 -0.2212 1.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5931 -132.8547 -131.5997 3.4960 -0.5064 -0.2252

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