GENERAL INFO

Title: 000199340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -2101.34119401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8896 1.4133 1.6448 7.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4996 -189.3616 -188.4067 -0.7372 14.3733 0.0914

JOB |

Energies

Energy Value Units
SCF Done: -2101.34113581 Eh
Zero-point correction 0.399611 Eh
Thermal correction to Energy 0.425614 Eh
Thermal correction to Enthalpy 0.426559 Eh
Thermal correction to Gibbs Free Energy 0.339115 Eh
Sum of electronic and zero-point Energies -2100.941525 Eh
Sum of electronic and thermal Energies -2100.915521 Eh
Sum of electronic and thermal Enthalpies -2100.914577 Eh
Sum of electronic and thermal Free Energies -2101.002020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9194 -1.6953 1.1889 7.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0126 -188.8233 -186.4147 -1.5221 -13.2887 -0.1515

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