GENERAL INFO

Title: 000068672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 2 N 3 O 2
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: -1772.44430807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5362 2.7439 2.4261 3.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8220 -143.1447 -135.5493 20.6941 9.7654 3.4614

JOB |

Energies

Energy Value Units
SCF Done: -1772.44423481 Eh
Zero-point correction 0.204441 Eh
Thermal correction to Energy 0.222125 Eh
Thermal correction to Enthalpy 0.223069 Eh
Thermal correction to Gibbs Free Energy 0.157861 Eh
Sum of electronic and zero-point Energies -1772.239794 Eh
Sum of electronic and thermal Energies -1772.222110 Eh
Sum of electronic and thermal Enthalpies -1772.221165 Eh
Sum of electronic and thermal Free Energies -1772.286374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9685 3.0887 1.7953 3.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1341 -121.8326 -136.8344 24.5765 3.5848 7.6499

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