GENERAL INFO

Title: 000062524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 Cl 5 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: -3148.88925148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5782 -1.9732 -1.2812 2.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8763 -179.2262 -187.2149 -0.0801 -1.0370 2.1728

JOB |

Energies

Energy Value Units
SCF Done: -3148.88926721 Eh
Zero-point correction 0.369080 Eh
Thermal correction to Energy 0.397891 Eh
Thermal correction to Enthalpy 0.398836 Eh
Thermal correction to Gibbs Free Energy 0.302371 Eh
Sum of electronic and zero-point Energies -3148.520187 Eh
Sum of electronic and thermal Energies -3148.491376 Eh
Sum of electronic and thermal Enthalpies -3148.490432 Eh
Sum of electronic and thermal Free Energies -3148.586897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6486 -1.7475 1.5011 2.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0107 -179.4243 -186.4006 -2.1568 0.4720 -3.4262

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