GENERAL INFO

Title: 000293073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7BrN2O2
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: -543.548111856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8012 -2.4945 -0.0007 8.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6670 -75.0003 -81.0783 4.0812 0.0005 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -543.548142738 Eh
Zero-point correction 0.134317 Eh
Thermal correction to Energy 0.145762 Eh
Thermal correction to Enthalpy 0.146707 Eh
Thermal correction to Gibbs Free Energy 0.095995 Eh
Sum of electronic and zero-point Energies -543.413826 Eh
Sum of electronic and thermal Energies -543.402380 Eh
Sum of electronic and thermal Enthalpies -543.401436 Eh
Sum of electronic and thermal Free Energies -543.452148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4443 6.1193 0.0007 8.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6950 -69.9159 -81.0789 4.5819 0.0004 0.0012

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