GENERAL INFO

Title: 000100144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 Cl 1 N 5 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: -1734.09971945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6820 4.4102 2.0328 6.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8581 -176.7126 -176.6271 -0.7474 4.5827 -5.4970

JOB |

Energies

Energy Value Units
SCF Done: -1734.09970997 Eh
Zero-point correction 0.405963 Eh
Thermal correction to Energy 0.433530 Eh
Thermal correction to Enthalpy 0.434474 Eh
Thermal correction to Gibbs Free Energy 0.343208 Eh
Sum of electronic and zero-point Energies -1733.693747 Eh
Sum of electronic and thermal Energies -1733.666180 Eh
Sum of electronic and thermal Enthalpies -1733.665236 Eh
Sum of electronic and thermal Free Energies -1733.756501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6225 -4.6729 1.4800 6.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0480 -176.5540 -175.2540 0.5727 -5.2652 4.6870

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