GENERAL INFO

Title: 000038191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 2 N 3 O 3
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: -2043.85857412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2253 -2.8555 -1.1385 3.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8335 -182.2568 -169.0620 13.1047 -6.9124 -3.9270

JOB |

Energies

Energy Value Units
SCF Done: -2043.85851667 Eh
Zero-point correction 0.349982 Eh
Thermal correction to Energy 0.375789 Eh
Thermal correction to Enthalpy 0.376733 Eh
Thermal correction to Gibbs Free Energy 0.287489 Eh
Sum of electronic and zero-point Energies -2043.508534 Eh
Sum of electronic and thermal Energies -2043.482727 Eh
Sum of electronic and thermal Enthalpies -2043.481783 Eh
Sum of electronic and thermal Free Energies -2043.571028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5427 3.2878 1.1019 3.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0397 -174.9594 -168.7445 -10.3554 4.5715 -5.1758

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