GENERAL INFO

Title: 000232126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Br2NO2
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: -579.627166420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4052 -0.7183 -2.0942 3.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1291 -97.2756 -102.6956 -9.1894 8.0685 2.3232

JOB |

Energies

Energy Value Units
SCF Done: -579.627134142 Eh
Zero-point correction 0.165461 Eh
Thermal correction to Energy 0.179591 Eh
Thermal correction to Enthalpy 0.180535 Eh
Thermal correction to Gibbs Free Energy 0.119312 Eh
Sum of electronic and zero-point Energies -579.461673 Eh
Sum of electronic and thermal Energies -579.447544 Eh
Sum of electronic and thermal Enthalpies -579.446599 Eh
Sum of electronic and thermal Free Energies -579.507822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3675 -0.0642 2.2534 3.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5003 -96.7117 -100.4363 10.6113 6.3904 -1.8845

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