GENERAL INFO

Title: 000031755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 Cl 4 N 2 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: -2992.52199456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3559 4.8500 3.3893 8.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.3583 -216.7712 -209.6554 0.5159 0.9035 5.6013

JOB |

Energies

Energy Value Units
SCF Done: -2992.52203145 Eh
Zero-point correction 0.471007 Eh
Thermal correction to Energy 0.504894 Eh
Thermal correction to Enthalpy 0.505839 Eh
Thermal correction to Gibbs Free Energy 0.399167 Eh
Sum of electronic and zero-point Energies -2992.051024 Eh
Sum of electronic and thermal Energies -2992.017137 Eh
Sum of electronic and thermal Enthalpies -2992.016193 Eh
Sum of electronic and thermal Free Energies -2992.122865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5060 -5.7446 -0.2783 8.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.4251 -207.2321 -218.6231 -3.9148 1.2111 5.7322

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