GENERAL INFO

Title: 000069683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 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: -413.199967125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4058 -3.7152 0.0272 3.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3478 -58.9861 -71.2420 12.2118 -0.0820 0.0331

JOB |

Energies

Energy Value Units
SCF Done: -413.199959606 Eh
Zero-point correction 0.115029 Eh
Thermal correction to Energy 0.123292 Eh
Thermal correction to Enthalpy 0.124236 Eh
Thermal correction to Gibbs Free Energy 0.080570 Eh
Sum of electronic and zero-point Energies -413.084930 Eh
Sum of electronic and thermal Energies -413.076667 Eh
Sum of electronic and thermal Enthalpies -413.075723 Eh
Sum of electronic and thermal Free Energies -413.119389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4697 3.7076 -0.0276 3.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9123 -59.6520 -71.2419 -16.3771 0.1124 0.0310

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