GENERAL INFO

Title: 000277053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6ClNO4
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: -1351.53756554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4473 8.2820 -0.1309 8.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8701 -117.0910 -122.5287 8.5315 1.7347 -0.8378

JOB |

Energies

Energy Value Units
SCF Done: -1351.53758298 Eh
Zero-point correction 0.166874 Eh
Thermal correction to Energy 0.182789 Eh
Thermal correction to Enthalpy 0.183733 Eh
Thermal correction to Gibbs Free Energy 0.121553 Eh
Sum of electronic and zero-point Energies -1351.370709 Eh
Sum of electronic and thermal Energies -1351.354794 Eh
Sum of electronic and thermal Enthalpies -1351.353850 Eh
Sum of electronic and thermal Free Energies -1351.416030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9217 8.3503 1.0863 8.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5011 -113.1502 -122.8666 4.9095 2.6202 -0.4204

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