GENERAL INFO

Title: 000163757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 1 F 11 N 2 O 3
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: -1904.47879422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7185 1.2902 -1.3018 2.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5028 -174.1673 -174.7280 -6.0912 -0.7366 -1.6027

JOB |

Energies

Energy Value Units
SCF Done: -1904.47872135 Eh
Zero-point correction 0.162750 Eh
Thermal correction to Energy 0.190379 Eh
Thermal correction to Enthalpy 0.191323 Eh
Thermal correction to Gibbs Free Energy 0.100766 Eh
Sum of electronic and zero-point Energies -1904.315971 Eh
Sum of electronic and thermal Energies -1904.288343 Eh
Sum of electronic and thermal Enthalpies -1904.287398 Eh
Sum of electronic and thermal Free Energies -1904.377955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5456 1.8492 -0.7086 2.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1220 -175.3341 -175.9605 -8.9468 -2.0047 -0.4169

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