GENERAL INFO

Title: 000059582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Br 1 F 3 N 1 O 1
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: -635.731349107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1889 0.6980 -1.7386 3.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7414 -75.0074 -69.8107 6.1678 -1.0916 -0.9408

JOB |

Energies

Energy Value Units
SCF Done: -635.731344081 Eh
Zero-point correction 0.099215 Eh
Thermal correction to Energy 0.110935 Eh
Thermal correction to Enthalpy 0.111879 Eh
Thermal correction to Gibbs Free Energy 0.057076 Eh
Sum of electronic and zero-point Energies -635.632130 Eh
Sum of electronic and thermal Energies -635.620410 Eh
Sum of electronic and thermal Enthalpies -635.619465 Eh
Sum of electronic and thermal Free Energies -635.674268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2385 0.1526 -1.7797 3.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5553 -72.1637 -69.7977 6.0774 2.5583 0.5034

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