GENERAL INFO

Title: 000021607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Br 2 N 1 O 2
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: -499.919423656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5813 3.0278 -0.0001 3.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6513 -76.5757 -88.4842 -5.6442 0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -499.919412176 Eh
Zero-point correction 0.087440 Eh
Thermal correction to Energy 0.097614 Eh
Thermal correction to Enthalpy 0.098558 Eh
Thermal correction to Gibbs Free Energy 0.049246 Eh
Sum of electronic and zero-point Energies -499.831972 Eh
Sum of electronic and thermal Energies -499.821798 Eh
Sum of electronic and thermal Enthalpies -499.820854 Eh
Sum of electronic and thermal Free Energies -499.870166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6346 1.6189 -0.0001 3.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2350 -74.9001 -88.4842 8.6537 0.0002 -0.0003

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