GENERAL INFO

Title: 000173914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Br 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: -1328.04022545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8529 -1.5526 -2.8555 5.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1287 -184.8668 -160.2961 0.5216 0.5358 -1.2078

JOB |

Energies

Energy Value Units
SCF Done: -1328.04029266 Eh
Zero-point correction 0.206429 Eh
Thermal correction to Energy 0.230667 Eh
Thermal correction to Enthalpy 0.231611 Eh
Thermal correction to Gibbs Free Energy 0.149483 Eh
Sum of electronic and zero-point Energies -1327.833864 Eh
Sum of electronic and thermal Energies -1327.809626 Eh
Sum of electronic and thermal Enthalpies -1327.808682 Eh
Sum of electronic and thermal Free Energies -1327.890810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7759 3.5158 2.3118 5.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4288 -183.5232 -161.2149 -4.0476 -4.4917 7.5460

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