GENERAL INFO

Title: 000283000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7ClN2O4
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: -1368.69497481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.4619 -0.8927 3.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4797 -113.9166 -119.8891 -0.0006 -0.0058 -4.4526

JOB |

Energies

Energy Value Units
SCF Done: -1368.69499746 Eh
Zero-point correction 0.177981 Eh
Thermal correction to Energy 0.193832 Eh
Thermal correction to Enthalpy 0.194777 Eh
Thermal correction to Gibbs Free Energy 0.132809 Eh
Sum of electronic and zero-point Energies -1368.517016 Eh
Sum of electronic and thermal Energies -1368.501165 Eh
Sum of electronic and thermal Enthalpies -1368.500221 Eh
Sum of electronic and thermal Free Energies -1368.562189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.5203 -0.6240 3.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4787 -113.2206 -119.1124 -0.0010 -0.0045 -4.5628

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