GENERAL INFO

Title: 000278834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7BrF3N3
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: -861.432583386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8101 3.7549 -0.4965 4.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6571 -95.1375 -108.7059 -9.3814 1.3532 -1.1345

JOB |

Energies

Energy Value Units
SCF Done: -861.432588475 Eh
Zero-point correction 0.158361 Eh
Thermal correction to Energy 0.172836 Eh
Thermal correction to Enthalpy 0.173780 Eh
Thermal correction to Gibbs Free Energy 0.115931 Eh
Sum of electronic and zero-point Energies -861.274227 Eh
Sum of electronic and thermal Energies -861.259753 Eh
Sum of electronic and thermal Enthalpies -861.258808 Eh
Sum of electronic and thermal Free Energies -861.316657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6933 3.8716 -0.0101 4.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7977 -96.1244 -108.7809 -13.7544 0.0241 -0.0074

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