GENERAL INFO

Title: 000166570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Br 1 F 3 N 2 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: -1456.38376143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6227 -3.6146 2.1841 4.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5485 -191.5103 -184.4866 12.5374 -2.8185 8.9316

JOB |

Energies

Energy Value Units
SCF Done: -1456.38379232 Eh
Zero-point correction 0.340887 Eh
Thermal correction to Energy 0.368762 Eh
Thermal correction to Enthalpy 0.369706 Eh
Thermal correction to Gibbs Free Energy 0.280888 Eh
Sum of electronic and zero-point Energies -1456.042905 Eh
Sum of electronic and thermal Energies -1456.015031 Eh
Sum of electronic and thermal Enthalpies -1456.014086 Eh
Sum of electronic and thermal Free Energies -1456.102905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4326 -4.3336 -0.1296 4.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0587 -198.5629 -179.3213 -15.6098 3.1651 -1.2251

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