GENERAL INFO

Title: 000290283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClNO5
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: -1506.33156006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6327 2.9520 0.5544 3.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7862 -131.4998 -134.1209 -4.6010 -0.6384 1.8721

JOB |

Energies

Energy Value Units
SCF Done: -1506.33157060 Eh
Zero-point correction 0.248609 Eh
Thermal correction to Energy 0.267824 Eh
Thermal correction to Enthalpy 0.268768 Eh
Thermal correction to Gibbs Free Energy 0.196507 Eh
Sum of electronic and zero-point Energies -1506.082961 Eh
Sum of electronic and thermal Energies -1506.063747 Eh
Sum of electronic and thermal Enthalpies -1506.062803 Eh
Sum of electronic and thermal Free Energies -1506.135064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1473 2.5975 0.5719 3.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1387 -128.4951 -135.0291 3.5594 0.9897 -0.1563

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