GENERAL INFO

Title: 000043187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 Cl 2 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: -2237.96797948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4034 0.6869 -0.1857 4.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1989 -194.0726 -200.5707 -7.4070 8.6170 1.5876

JOB |

Energies

Energy Value Units
SCF Done: -2237.96790860 Eh
Zero-point correction 0.374912 Eh
Thermal correction to Energy 0.402482 Eh
Thermal correction to Enthalpy 0.403426 Eh
Thermal correction to Gibbs Free Energy 0.314781 Eh
Sum of electronic and zero-point Energies -2237.592997 Eh
Sum of electronic and thermal Energies -2237.565427 Eh
Sum of electronic and thermal Enthalpies -2237.564483 Eh
Sum of electronic and thermal Free Energies -2237.653127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3370 -0.8695 0.5654 4.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7770 -192.9079 -200.0834 6.3170 -11.1931 -1.4591

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