GENERAL INFO

Title: 000086278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 1 F 1 N 1 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: -512.350845458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8099 1.6450 3.1104 4.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9407 -73.1221 -72.9913 4.3970 9.1197 1.2097

JOB |

Energies

Energy Value Units
SCF Done: -512.350834354 Eh
Zero-point correction 0.106362 Eh
Thermal correction to Energy 0.116485 Eh
Thermal correction to Enthalpy 0.117429 Eh
Thermal correction to Gibbs Free Energy 0.068880 Eh
Sum of electronic and zero-point Energies -512.244473 Eh
Sum of electronic and thermal Energies -512.234350 Eh
Sum of electronic and thermal Enthalpies -512.233405 Eh
Sum of electronic and thermal Free Energies -512.281954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4232 2.3302 -2.9957 4.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1349 -59.5726 -74.8611 1.6568 1.9444 8.0588

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