GENERAL INFO

Title: 000110463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Br 1 N 2 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: -618.426696416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1502 6.2027 0.0009 6.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4697 -97.3008 -90.2643 -2.0122 -0.0105 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -618.426685098 Eh
Zero-point correction 0.123274 Eh
Thermal correction to Energy 0.133616 Eh
Thermal correction to Enthalpy 0.134560 Eh
Thermal correction to Gibbs Free Energy 0.085693 Eh
Sum of electronic and zero-point Energies -618.303411 Eh
Sum of electronic and thermal Energies -618.293069 Eh
Sum of electronic and thermal Enthalpies -618.292125 Eh
Sum of electronic and thermal Free Energies -618.340992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6593 -6.9257 0.0009 6.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3310 -90.8693 -90.2647 -14.8762 0.0108 -0.0042

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