GENERAL INFO

Title: 000025218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Br 1 F 1 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: -590.828677449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6885 -5.8352 -1.2704 6.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2994 -80.0557 -85.6577 13.3578 4.0458 -3.8854

JOB |

Energies

Energy Value Units
SCF Done: -590.828689994 Eh
Zero-point correction 0.161999 Eh
Thermal correction to Energy 0.174730 Eh
Thermal correction to Enthalpy 0.175674 Eh
Thermal correction to Gibbs Free Energy 0.120658 Eh
Sum of electronic and zero-point Energies -590.666691 Eh
Sum of electronic and thermal Energies -590.653960 Eh
Sum of electronic and thermal Enthalpies -590.653016 Eh
Sum of electronic and thermal Free Energies -590.708032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0505 5.7594 1.3660 6.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5080 -81.0073 -85.8443 -19.9337 -5.4760 -4.0450

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