GENERAL INFO

Title: 000078870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -563.363020785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8078 -1.6665 1.4325 5.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2960 -74.8856 -78.5277 0.5169 -7.1245 -0.7499

JOB |

Energies

Energy Value Units
SCF Done: -563.363022845 Eh
Zero-point correction 0.120657 Eh
Thermal correction to Energy 0.132171 Eh
Thermal correction to Enthalpy 0.133115 Eh
Thermal correction to Gibbs Free Energy 0.081210 Eh
Sum of electronic and zero-point Energies -563.242366 Eh
Sum of electronic and thermal Energies -563.230852 Eh
Sum of electronic and thermal Enthalpies -563.229907 Eh
Sum of electronic and thermal Free Energies -563.281813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2579 2.8306 1.3436 5.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8560 -73.3316 -78.8797 -3.0111 5.9634 3.1126

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