GENERAL INFO

Title: 000028522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Br 1 N 2 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: -468.392722653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5784 0.8252 0.0752 1.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9876 -64.6040 -75.7056 9.8673 0.4928 -1.2391

JOB |

Energies

Energy Value Units
SCF Done: -468.392724949 Eh
Zero-point correction 0.128857 Eh
Thermal correction to Energy 0.139288 Eh
Thermal correction to Enthalpy 0.140232 Eh
Thermal correction to Gibbs Free Energy 0.090952 Eh
Sum of electronic and zero-point Energies -468.263868 Eh
Sum of electronic and thermal Energies -468.253437 Eh
Sum of electronic and thermal Enthalpies -468.252493 Eh
Sum of electronic and thermal Free Energies -468.301773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7216 -0.4601 0.0284 1.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3783 -61.6959 -75.7211 4.8659 -0.1009 0.0119

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