GENERAL INFO

Title: 000153177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 Cl 2 N 4 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: -2141.75277666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1551 9.2525 0.6924 9.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5460 -188.1492 -190.9404 3.6328 -0.5891 -0.9073

JOB |

Energies

Energy Value Units
SCF Done: -2141.75257387 Eh
Zero-point correction 0.443644 Eh
Thermal correction to Energy 0.473032 Eh
Thermal correction to Enthalpy 0.473976 Eh
Thermal correction to Gibbs Free Energy 0.380881 Eh
Sum of electronic and zero-point Energies -2141.308930 Eh
Sum of electronic and thermal Energies -2141.279542 Eh
Sum of electronic and thermal Enthalpies -2141.278598 Eh
Sum of electronic and thermal Free Energies -2141.371693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0100 -9.3500 -0.0644 9.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1163 -184.0925 -190.8055 0.0461 0.1811 1.0337

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