GENERAL INFO

Title: 000194210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Cl 1 N 3 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: -1586.58369905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3912 6.2226 -1.2672 6.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9891 -178.4872 -168.6997 -27.8843 4.4400 -3.9144

JOB |

Energies

Energy Value Units
SCF Done: -1586.58365321 Eh
Zero-point correction 0.388500 Eh
Thermal correction to Energy 0.413510 Eh
Thermal correction to Enthalpy 0.414454 Eh
Thermal correction to Gibbs Free Energy 0.331751 Eh
Sum of electronic and zero-point Energies -1586.195153 Eh
Sum of electronic and thermal Energies -1586.170143 Eh
Sum of electronic and thermal Enthalpies -1586.169199 Eh
Sum of electronic and thermal Free Energies -1586.251902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8165 6.0942 -1.3510 6.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9574 -174.3423 -168.6279 -27.3892 4.0502 -4.0534

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