GENERAL INFO

Title: 000008510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 Cl 1 N 1 O 4
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: -1351.52095708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2582 -1.8030 -0.0039 2.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9532 -121.0183 -124.6327 -33.0640 -0.0037 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1351.52100357 Eh
Zero-point correction 0.166885 Eh
Thermal correction to Energy 0.182586 Eh
Thermal correction to Enthalpy 0.183530 Eh
Thermal correction to Gibbs Free Energy 0.121659 Eh
Sum of electronic and zero-point Energies -1351.354119 Eh
Sum of electronic and thermal Energies -1351.338418 Eh
Sum of electronic and thermal Enthalpies -1351.337474 Eh
Sum of electronic and thermal Free Energies -1351.399344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4519 1.5285 -0.0039 2.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8848 -113.4659 -124.6324 -33.7443 0.0048 -0.0062

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