GENERAL INFO

Title: 000092418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1524.62775308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6377 -2.9815 0.5704 4.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6662 -132.7648 -145.8352 11.3664 -4.4324 7.8704

JOB |

Energies

Energy Value Units
SCF Done: -1524.62776694 Eh
Zero-point correction 0.266013 Eh
Thermal correction to Energy 0.287086 Eh
Thermal correction to Enthalpy 0.288031 Eh
Thermal correction to Gibbs Free Energy 0.212283 Eh
Sum of electronic and zero-point Energies -1524.361753 Eh
Sum of electronic and thermal Energies -1524.340680 Eh
Sum of electronic and thermal Enthalpies -1524.339736 Eh
Sum of electronic and thermal Free Energies -1524.415484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5966 -2.6322 -1.5817 4.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3266 -129.0649 -151.0968 -7.0907 -9.6995 -0.4136

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