GENERAL INFO

Title: 000049356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 4 O 1
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: -1489.39553910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4790 -4.5437 0.1955 7.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9635 -152.8588 -157.9275 10.0290 -8.1008 2.4602

JOB |

Energies

Energy Value Units
SCF Done: -1489.39551567 Eh
Zero-point correction 0.366882 Eh
Thermal correction to Energy 0.389539 Eh
Thermal correction to Enthalpy 0.390483 Eh
Thermal correction to Gibbs Free Energy 0.314756 Eh
Sum of electronic and zero-point Energies -1489.028633 Eh
Sum of electronic and thermal Energies -1489.005976 Eh
Sum of electronic and thermal Enthalpies -1489.005032 Eh
Sum of electronic and thermal Free Energies -1489.080759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0551 -5.0893 0.2907 7.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4781 -153.4318 -155.5320 10.7337 -6.6286 1.6614

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