GENERAL INFO

Title: 000275210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7BrF3NO3
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: -1091.59183931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7456 1.9686 1.8496 6.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1644 -140.4901 -125.3205 8.5454 8.2319 0.1564

JOB |

Energies

Energy Value Units
SCF Done: -1091.59188330 Eh
Zero-point correction 0.175647 Eh
Thermal correction to Energy 0.193992 Eh
Thermal correction to Enthalpy 0.194936 Eh
Thermal correction to Gibbs Free Energy 0.125216 Eh
Sum of electronic and zero-point Energies -1091.416236 Eh
Sum of electronic and thermal Energies -1091.397891 Eh
Sum of electronic and thermal Enthalpies -1091.396947 Eh
Sum of electronic and thermal Free Energies -1091.466667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6028 0.6202 2.9207 6.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4791 -143.2422 -123.7076 5.2086 -5.9647 7.1152

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