GENERAL INFO

Title: 000055962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Br 1 F 3 N 3 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: -972.401350223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3886 7.1032 -0.0048 7.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0658 -116.4178 -111.2147 2.2350 -0.0091 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -972.401362075 Eh
Zero-point correction 0.136666 Eh
Thermal correction to Energy 0.150901 Eh
Thermal correction to Enthalpy 0.151845 Eh
Thermal correction to Gibbs Free Energy 0.094192 Eh
Sum of electronic and zero-point Energies -972.264696 Eh
Sum of electronic and thermal Energies -972.250462 Eh
Sum of electronic and thermal Enthalpies -972.249517 Eh
Sum of electronic and thermal Free Energies -972.307171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1176 -6.5316 0.0008 7.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2618 -119.3925 -111.2154 -7.1103 0.0069 -0.0005

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