GENERAL INFO

Title: 000230162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H36O2
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: -894.816146782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3030 0.0382 1.4915 2.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6017 -135.4141 -131.6920 2.6189 -6.4274 2.7627

JOB |

Energies

Energy Value Units
SCF Done: -894.816113596 Eh
Zero-point correction 0.512309 Eh
Thermal correction to Energy 0.538715 Eh
Thermal correction to Enthalpy 0.539659 Eh
Thermal correction to Gibbs Free Energy 0.451143 Eh
Sum of electronic and zero-point Energies -894.303804 Eh
Sum of electronic and thermal Energies -894.277399 Eh
Sum of electronic and thermal Enthalpies -894.276455 Eh
Sum of electronic and thermal Free Energies -894.364971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2517 -0.8271 1.3320 2.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8706 -135.1513 -130.7461 5.9627 -4.9050 0.1087

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