GENERAL INFO

Title: 000183204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 Br 1 F 7 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: -1429.35273472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2972 -1.5601 -1.1343 2.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3341 -139.1439 -139.2014 0.5942 4.4478 1.6872

JOB |

Energies

Energy Value Units
SCF Done: -1429.35277104 Eh
Zero-point correction 0.141131 Eh
Thermal correction to Energy 0.162664 Eh
Thermal correction to Enthalpy 0.163608 Eh
Thermal correction to Gibbs Free Energy 0.086542 Eh
Sum of electronic and zero-point Energies -1429.211640 Eh
Sum of electronic and thermal Energies -1429.190107 Eh
Sum of electronic and thermal Enthalpies -1429.189163 Eh
Sum of electronic and thermal Free Energies -1429.266229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0607 2.0610 0.1685 2.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7505 -140.5630 -140.9221 -7.7601 -4.5183 0.1173

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