GENERAL INFO

Title: 000248787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O4
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: -1409.20992399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2772 -2.4281 2.0827 6.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5384 -117.4540 -129.6260 9.5523 -4.2714 -10.4653

JOB |

Energies

Energy Value Units
SCF Done: -1409.20988293 Eh
Zero-point correction 0.226772 Eh
Thermal correction to Energy 0.245837 Eh
Thermal correction to Enthalpy 0.246782 Eh
Thermal correction to Gibbs Free Energy 0.175863 Eh
Sum of electronic and zero-point Energies -1408.983111 Eh
Sum of electronic and thermal Energies -1408.964046 Eh
Sum of electronic and thermal Enthalpies -1408.963101 Eh
Sum of electronic and thermal Free Energies -1409.034020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6904 1.6173 -1.7575 6.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6838 -133.6607 -119.6686 2.8031 -20.8990 -6.6580

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