GENERAL INFO

Title: 000058198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Br 1 F 1 N 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: -325.399617440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4711 1.0480 1.5858 1.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2929 -50.8104 -49.7830 1.5051 0.5683 1.0415

JOB |

Energies

Energy Value Units
SCF Done: -325.399633141 Eh
Zero-point correction 0.130214 Eh
Thermal correction to Energy 0.139296 Eh
Thermal correction to Enthalpy 0.140240 Eh
Thermal correction to Gibbs Free Energy 0.093060 Eh
Sum of electronic and zero-point Energies -325.269419 Eh
Sum of electronic and thermal Energies -325.260337 Eh
Sum of electronic and thermal Enthalpies -325.259393 Eh
Sum of electronic and thermal Free Energies -325.306573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5602 1.3392 1.3142 1.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6867 -50.4370 -50.0142 4.1610 2.9245 1.2295

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