GENERAL INFO

Title: 000085798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Br 2 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: -273.758025930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2519 0.4995 -3.6017 3.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9796 -56.8842 -59.9772 6.0647 -3.2878 -6.0993

JOB |

Energies

Energy Value Units
SCF Done: -273.758027571 Eh
Zero-point correction 0.082108 Eh
Thermal correction to Energy 0.090534 Eh
Thermal correction to Enthalpy 0.091478 Eh
Thermal correction to Gibbs Free Energy 0.045824 Eh
Sum of electronic and zero-point Energies -273.675919 Eh
Sum of electronic and thermal Energies -273.667494 Eh
Sum of electronic and thermal Enthalpies -273.666549 Eh
Sum of electronic and thermal Free Energies -273.712204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3414 0.6722 -3.5407 3.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7100 -53.7499 -60.2057 3.4287 -1.9724 -9.0918

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