GENERAL INFO

Title: 000042001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Br 1 F 1 N 2 O 1
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: -765.073252906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7194 -1.1009 2.8908 4.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8597 -110.6145 -120.8701 -5.7603 -0.7345 1.9587

JOB |

Energies

Energy Value Units
SCF Done: -765.073286478 Eh
Zero-point correction 0.283516 Eh
Thermal correction to Energy 0.302363 Eh
Thermal correction to Enthalpy 0.303307 Eh
Thermal correction to Gibbs Free Energy 0.235290 Eh
Sum of electronic and zero-point Energies -764.789771 Eh
Sum of electronic and thermal Energies -764.770923 Eh
Sum of electronic and thermal Enthalpies -764.769979 Eh
Sum of electronic and thermal Free Energies -764.837997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1171 1.5842 -2.1760 4.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3562 -113.4082 -117.8436 1.5605 2.8872 3.5116

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