GENERAL INFO

Title: 000274926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7ClN2O3
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: -1293.66184771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8192 -5.3622 0.0013 6.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7168 -127.5984 -116.8001 -3.6786 -0.0019 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -1293.66187123 Eh
Zero-point correction 0.175718 Eh
Thermal correction to Energy 0.190192 Eh
Thermal correction to Enthalpy 0.191136 Eh
Thermal correction to Gibbs Free Energy 0.133462 Eh
Sum of electronic and zero-point Energies -1293.486154 Eh
Sum of electronic and thermal Energies -1293.471679 Eh
Sum of electronic and thermal Enthalpies -1293.470735 Eh
Sum of electronic and thermal Free Energies -1293.528409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7395 -5.9864 -0.0013 6.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0628 -127.6840 -116.8001 6.9732 -0.0005 -0.0063

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