GENERAL INFO

Title: 000190297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Br 2 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: -690.416164493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1334 -4.0756 -0.0010 5.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3671 -108.6387 -111.7127 -8.9546 0.0032 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -690.416164489 Eh
Zero-point correction 0.129404 Eh
Thermal correction to Energy 0.143554 Eh
Thermal correction to Enthalpy 0.144498 Eh
Thermal correction to Gibbs Free Energy 0.086402 Eh
Sum of electronic and zero-point Energies -690.286760 Eh
Sum of electronic and thermal Energies -690.272611 Eh
Sum of electronic and thermal Enthalpies -690.271667 Eh
Sum of electronic and thermal Free Energies -690.329762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1561 4.0524 0.0010 5.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4350 -108.9542 -111.7127 8.7322 -0.0029 0.0016

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