GENERAL INFO

Title: 000255390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27ClO2
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: -1349.44466013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4008 0.5268 -2.6810 6.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6068 -134.8435 -151.4461 9.6586 -1.2450 -0.3887

JOB |

Energies

Energy Value Units
SCF Done: -1349.44473471 Eh
Zero-point correction 0.421198 Eh
Thermal correction to Energy 0.441953 Eh
Thermal correction to Enthalpy 0.442898 Eh
Thermal correction to Gibbs Free Energy 0.373002 Eh
Sum of electronic and zero-point Energies -1349.023537 Eh
Sum of electronic and thermal Energies -1349.002781 Eh
Sum of electronic and thermal Enthalpies -1349.001837 Eh
Sum of electronic and thermal Free Energies -1349.071732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2125 2.9166 0.9737 6.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6725 -152.2491 -135.0897 -2.7459 9.8604 -1.7917

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