GENERAL INFO

Title: 000102050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 Cl 4 N 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: -2802.00874374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.0051 -0.0003 1.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5948 -178.1075 -195.3878 0.0034 10.1220 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -2802.00874614 Eh
Zero-point correction 0.432020 Eh
Thermal correction to Energy 0.460357 Eh
Thermal correction to Enthalpy 0.461302 Eh
Thermal correction to Gibbs Free Energy 0.365853 Eh
Sum of electronic and zero-point Energies -2801.576726 Eh
Sum of electronic and thermal Energies -2801.548389 Eh
Sum of electronic and thermal Enthalpies -2801.547445 Eh
Sum of electronic and thermal Free Energies -2801.642894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.0051 0.0000 1.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6223 -178.0639 -195.3603 0.0003 10.1514 -0.0004

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