GENERAL INFO

Title: 000176136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 3 N 3 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: -2461.65969790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2302 0.5453 -1.4564 3.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7933 -199.0183 -171.6947 -4.8373 1.3840 4.2123

JOB |

Energies

Energy Value Units
SCF Done: -2461.65962456 Eh
Zero-point correction 0.277419 Eh
Thermal correction to Energy 0.302736 Eh
Thermal correction to Enthalpy 0.303680 Eh
Thermal correction to Gibbs Free Energy 0.220011 Eh
Sum of electronic and zero-point Energies -2461.382205 Eh
Sum of electronic and thermal Energies -2461.356889 Eh
Sum of electronic and thermal Enthalpies -2461.355945 Eh
Sum of electronic and thermal Free Energies -2461.439613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0853 -1.7136 -0.6332 3.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5000 -191.7378 -176.3229 -12.1802 5.3837 10.1060

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