GENERAL INFO

Title: 000242181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7ClN2O4
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: -1406.88554371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9679 2.0737 0.5447 2.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6327 -124.0867 -139.6916 0.8881 -5.6051 6.8384

JOB |

Energies

Energy Value Units
SCF Done: -1406.88558405 Eh
Zero-point correction 0.181929 Eh
Thermal correction to Energy 0.199263 Eh
Thermal correction to Enthalpy 0.200208 Eh
Thermal correction to Gibbs Free Energy 0.134493 Eh
Sum of electronic and zero-point Energies -1406.703655 Eh
Sum of electronic and thermal Energies -1406.686321 Eh
Sum of electronic and thermal Enthalpies -1406.685377 Eh
Sum of electronic and thermal Free Energies -1406.751091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1263 -1.9866 -0.0282 2.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5191 -120.9812 -141.5814 -1.9353 6.9510 -2.9884

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