GENERAL INFO

Title: 000195950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 35 Cl 1 O 1
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: -1355.22127669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9792 0.9102 1.3272 2.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4261 -153.6097 -153.0525 -18.5650 1.2037 3.7909

JOB |

Energies

Energy Value Units
SCF Done: -1355.22119658 Eh
Zero-point correction 0.518888 Eh
Thermal correction to Energy 0.541878 Eh
Thermal correction to Enthalpy 0.542823 Eh
Thermal correction to Gibbs Free Energy 0.469349 Eh
Sum of electronic and zero-point Energies -1354.702309 Eh
Sum of electronic and thermal Energies -1354.679318 Eh
Sum of electronic and thermal Enthalpies -1354.678374 Eh
Sum of electronic and thermal Free Energies -1354.751848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0414 0.8691 -1.2591 2.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5062 -151.0441 -153.4292 17.8790 2.7227 -3.9943

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