GENERAL INFO

Title: 000198556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Br 1 N 1 O 3
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: -640.798189323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1768 -8.1476 3.2092 10.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5163 -92.4699 -92.8213 -2.0386 0.6361 0.8127

JOB |

Energies

Energy Value Units
SCF Done: -640.798215401 Eh
Zero-point correction 0.156072 Eh
Thermal correction to Energy 0.169460 Eh
Thermal correction to Enthalpy 0.170404 Eh
Thermal correction to Gibbs Free Energy 0.113656 Eh
Sum of electronic and zero-point Energies -640.642143 Eh
Sum of electronic and thermal Energies -640.628756 Eh
Sum of electronic and thermal Enthalpies -640.627811 Eh
Sum of electronic and thermal Free Energies -640.684559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6437 9.0509 0.0020 10.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8374 -88.5699 -92.3027 11.2710 -0.0144 0.0086

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