GENERAL INFO

Title: 000040168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Cl 1 N 2 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: -1567.24829538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7014 2.7501 0.5891 2.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5057 -162.2016 -164.8779 9.9210 4.6470 0.7331

JOB |

Energies

Energy Value Units
SCF Done: -1567.24830643 Eh
Zero-point correction 0.349863 Eh
Thermal correction to Energy 0.373176 Eh
Thermal correction to Enthalpy 0.374120 Eh
Thermal correction to Gibbs Free Energy 0.294103 Eh
Sum of electronic and zero-point Energies -1566.898443 Eh
Sum of electronic and thermal Energies -1566.875130 Eh
Sum of electronic and thermal Enthalpies -1566.874186 Eh
Sum of electronic and thermal Free Energies -1566.954204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5907 -2.8325 0.1815 2.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1846 -161.4102 -164.0596 12.1376 -7.0558 -0.7238

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