GENERAL INFO

Title: 000233110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrN2O2
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: -659.017546028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0636 -2.5512 0.2857 2.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2981 -93.0422 -101.5790 2.2701 6.2351 -1.7184

JOB |

Energies

Energy Value Units
SCF Done: -659.017587475 Eh
Zero-point correction 0.175113 Eh
Thermal correction to Energy 0.188630 Eh
Thermal correction to Enthalpy 0.189574 Eh
Thermal correction to Gibbs Free Energy 0.133167 Eh
Sum of electronic and zero-point Energies -658.842474 Eh
Sum of electronic and thermal Energies -658.828958 Eh
Sum of electronic and thermal Enthalpies -658.828014 Eh
Sum of electronic and thermal Free Energies -658.884420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1759 0.5930 2.4924 2.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9897 -101.2430 -93.0782 7.2395 4.0940 1.2640

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