GENERAL INFO

Title: 000037156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Cl 1 N 1 O 4
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: -1547.86864301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6394 0.8594 0.5077 4.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3817 -136.5728 -153.9523 10.1590 -3.0389 -0.1255

JOB |

Energies

Energy Value Units
SCF Done: -1547.86861077 Eh
Zero-point correction 0.305894 Eh
Thermal correction to Energy 0.328273 Eh
Thermal correction to Enthalpy 0.329218 Eh
Thermal correction to Gibbs Free Energy 0.252533 Eh
Sum of electronic and zero-point Energies -1547.562717 Eh
Sum of electronic and thermal Energies -1547.540337 Eh
Sum of electronic and thermal Enthalpies -1547.539393 Eh
Sum of electronic and thermal Free Energies -1547.616078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9443 2.4873 -0.8834 4.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1935 -131.7209 -153.9375 -3.0914 -2.0043 -1.5077

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