GENERAL INFO

Title: 000158664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 2 F 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: -2221.24310488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8430 -0.2947 -1.1499 4.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8754 -177.3401 -158.5494 -1.9736 1.0290 -8.7230

JOB |

Energies

Energy Value Units
SCF Done: -2221.24310395 Eh
Zero-point correction 0.207684 Eh
Thermal correction to Energy 0.231194 Eh
Thermal correction to Enthalpy 0.232138 Eh
Thermal correction to Gibbs Free Energy 0.153046 Eh
Sum of electronic and zero-point Energies -2221.035420 Eh
Sum of electronic and thermal Energies -2221.011910 Eh
Sum of electronic and thermal Enthalpies -2221.010966 Eh
Sum of electronic and thermal Free Energies -2221.090058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6761 1.4281 0.7910 4.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7489 -179.4679 -156.0883 -0.2613 -2.9391 4.2875

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