GENERAL INFO

Title: 000297611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Br2N2O
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: -481.172777316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0222 0.0784 -1.9670 1.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4976 -83.5621 -89.2821 3.8789 3.6412 -4.7617

JOB |

Energies

Energy Value Units
SCF Done: -481.172761951 Eh
Zero-point correction 0.120877 Eh
Thermal correction to Energy 0.132157 Eh
Thermal correction to Enthalpy 0.133101 Eh
Thermal correction to Gibbs Free Energy 0.081000 Eh
Sum of electronic and zero-point Energies -481.051885 Eh
Sum of electronic and thermal Energies -481.040605 Eh
Sum of electronic and thermal Enthalpies -481.039661 Eh
Sum of electronic and thermal Free Energies -481.091762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2136 0.4256 1.9103 1.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6119 -85.3280 -85.5785 -5.3183 -3.4442 -3.4868

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