GENERAL INFO

Title: 000192010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -2102.52005025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1906 5.3510 0.4804 6.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3538 -206.3983 -189.0360 14.7152 -2.4891 6.9951

JOB |

Energies

Energy Value Units
SCF Done: -2102.52010377 Eh
Zero-point correction 0.418298 Eh
Thermal correction to Energy 0.447403 Eh
Thermal correction to Enthalpy 0.448347 Eh
Thermal correction to Gibbs Free Energy 0.352651 Eh
Sum of electronic and zero-point Energies -2102.101806 Eh
Sum of electronic and thermal Energies -2102.072701 Eh
Sum of electronic and thermal Enthalpies -2102.071757 Eh
Sum of electronic and thermal Free Energies -2102.167453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6693 5.5368 -1.5175 6.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8350 -205.1271 -187.4646 -19.9860 0.7428 -4.7333

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