GENERAL INFO

Title: 000006013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 O 2
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: -890.067330285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0245 -0.9373 -2.9163 5.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6912 -124.7469 -126.9277 10.5247 -1.5809 -1.6569

JOB |

Energies

Energy Value Units
SCF Done: -890.067345604 Eh
Zero-point correction 0.429873 Eh
Thermal correction to Energy 0.449565 Eh
Thermal correction to Enthalpy 0.450509 Eh
Thermal correction to Gibbs Free Energy 0.383743 Eh
Sum of electronic and zero-point Energies -889.637473 Eh
Sum of electronic and thermal Energies -889.617781 Eh
Sum of electronic and thermal Enthalpies -889.616837 Eh
Sum of electronic and thermal Free Energies -889.683603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0310 0.9089 2.9164 5.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3032 -124.8284 -127.0822 -10.8495 1.9407 -1.5955

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