GENERAL INFO

Title: 000158667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Br 1 F 5 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: -1513.57589260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7498 -0.9048 -1.8098 5.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3979 -176.0322 -158.2592 1.8418 -0.5148 9.6299

JOB |

Energies

Energy Value Units
SCF Done: -1513.57589373 Eh
Zero-point correction 0.200062 Eh
Thermal correction to Energy 0.224339 Eh
Thermal correction to Enthalpy 0.225283 Eh
Thermal correction to Gibbs Free Energy 0.144395 Eh
Sum of electronic and zero-point Energies -1513.375831 Eh
Sum of electronic and thermal Energies -1513.351555 Eh
Sum of electronic and thermal Enthalpies -1513.350610 Eh
Sum of electronic and thermal Free Energies -1513.431499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9483 0.8433 -1.2075 5.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5849 -179.1754 -155.8260 1.7290 -1.9067 -3.1502

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