GENERAL INFO

Title: 000037347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 1 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: -488.288808279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4142 2.9368 0.7992 8.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7356 -73.3312 -76.9112 9.8300 1.6013 0.1474

JOB |

Energies

Energy Value Units
SCF Done: -488.288784413 Eh
Zero-point correction 0.117667 Eh
Thermal correction to Energy 0.128132 Eh
Thermal correction to Enthalpy 0.129077 Eh
Thermal correction to Gibbs Free Energy 0.080669 Eh
Sum of electronic and zero-point Energies -488.171118 Eh
Sum of electronic and thermal Energies -488.160652 Eh
Sum of electronic and thermal Enthalpies -488.159708 Eh
Sum of electronic and thermal Free Energies -488.208116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6753 -7.8377 0.0088 8.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6152 -77.2279 -76.8427 -15.3443 0.0184 -0.0174

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