GENERAL INFO

Title: 000043089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 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: -1563.90127181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1932 -0.8996 -1.8248 3.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7371 -159.5158 -157.1961 -10.7059 12.5143 -1.4359

JOB |

Energies

Energy Value Units
SCF Done: -1563.90125923 Eh
Zero-point correction 0.294333 Eh
Thermal correction to Energy 0.317401 Eh
Thermal correction to Enthalpy 0.318346 Eh
Thermal correction to Gibbs Free Energy 0.239195 Eh
Sum of electronic and zero-point Energies -1563.606926 Eh
Sum of electronic and thermal Energies -1563.583858 Eh
Sum of electronic and thermal Enthalpies -1563.582914 Eh
Sum of electronic and thermal Free Energies -1563.662064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2502 0.8778 -1.7329 3.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2191 -158.8015 -155.9650 -12.0479 -12.2645 2.3497

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