GENERAL INFO

Title: 000071969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Br 1 F 1 N 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: -625.046215629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7782 -0.5753 -1.9097 2.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1573 -88.5009 -92.0450 -5.4106 -5.1611 2.5285

JOB |

Energies

Energy Value Units
SCF Done: -625.046214549 Eh
Zero-point correction 0.169600 Eh
Thermal correction to Energy 0.182446 Eh
Thermal correction to Enthalpy 0.183390 Eh
Thermal correction to Gibbs Free Energy 0.128456 Eh
Sum of electronic and zero-point Energies -624.876614 Eh
Sum of electronic and thermal Energies -624.863768 Eh
Sum of electronic and thermal Enthalpies -624.862824 Eh
Sum of electronic and thermal Free Energies -624.917759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6548 -0.6493 -1.9318 2.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9113 -84.9449 -92.0405 -9.5752 -4.9605 3.0992

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