GENERAL INFO

Title: 000267945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7Cl4N3O4
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: -2841.36125968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0076 0.9552 -0.3893 1.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9999 -169.1162 -171.8077 -16.0185 15.6275 -2.2216

JOB |

Energies

Energy Value Units
SCF Done: -2841.36119081 Eh
Zero-point correction 0.190476 Eh
Thermal correction to Energy 0.214107 Eh
Thermal correction to Enthalpy 0.215051 Eh
Thermal correction to Gibbs Free Energy 0.131237 Eh
Sum of electronic and zero-point Energies -2841.170715 Eh
Sum of electronic and thermal Energies -2841.147084 Eh
Sum of electronic and thermal Enthalpies -2841.146140 Eh
Sum of electronic and thermal Free Energies -2841.229954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0075 0.9313 -0.4435 1.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6102 -167.7933 -172.6527 22.3399 -2.6624 -1.1601

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