GENERAL INFO

Title: 000185006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -540.350772788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9833 0.6150 -0.0010 5.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7432 -98.5301 -93.9180 7.0296 -0.0021 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -540.350865730 Eh
Zero-point correction 0.134888 Eh
Thermal correction to Energy 0.147434 Eh
Thermal correction to Enthalpy 0.148379 Eh
Thermal correction to Gibbs Free Energy 0.093156 Eh
Sum of electronic and zero-point Energies -540.215978 Eh
Sum of electronic and thermal Energies -540.203431 Eh
Sum of electronic and thermal Enthalpies -540.202487 Eh
Sum of electronic and thermal Free Energies -540.257710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0186 -0.1397 0.0000 5.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2019 -100.3242 -93.9178 -3.4163 -0.0001 -0.0002

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