GENERAL INFO

Title: 000180128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Cl 1 N 2 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: -1600.70447723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3717 2.7596 2.1732 6.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.9613 -146.5243 -154.8232 -7.3438 -5.5993 9.3938

JOB |

Energies

Energy Value Units
SCF Done: -1600.70448817 Eh
Zero-point correction 0.279421 Eh
Thermal correction to Energy 0.301489 Eh
Thermal correction to Enthalpy 0.302433 Eh
Thermal correction to Gibbs Free Energy 0.223134 Eh
Sum of electronic and zero-point Energies -1600.425067 Eh
Sum of electronic and thermal Energies -1600.403000 Eh
Sum of electronic and thermal Enthalpies -1600.402055 Eh
Sum of electronic and thermal Free Energies -1600.481354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2666 3.6381 -0.4657 6.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.2544 -139.5682 -160.8359 4.8867 -0.6304 -1.0694

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