GENERAL INFO

Title: 000136198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Br 1 F 3 N 1 O 2
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: -785.725909871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7506 3.7854 0.0062 3.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7551 -83.1546 -88.4019 2.3314 -0.0010 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -785.725863470 Eh
Zero-point correction 0.092915 Eh
Thermal correction to Energy 0.105251 Eh
Thermal correction to Enthalpy 0.106195 Eh
Thermal correction to Gibbs Free Energy 0.052143 Eh
Sum of electronic and zero-point Energies -785.632948 Eh
Sum of electronic and thermal Energies -785.620612 Eh
Sum of electronic and thermal Enthalpies -785.619668 Eh
Sum of electronic and thermal Free Energies -785.673721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8197 -3.4030 -0.0030 3.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6057 -85.4357 -88.4011 1.8292 -0.0074 -0.0014

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