GENERAL INFO

Title: 000281003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9Br3N2
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: -573.463854775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1872 3.9215 0.0285 4.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3240 -111.8899 -123.1420 -10.5517 -0.4172 -1.5754

JOB |

Energies

Energy Value Units
SCF Done: -573.463832727 Eh
Zero-point correction 0.174079 Eh
Thermal correction to Energy 0.189914 Eh
Thermal correction to Enthalpy 0.190858 Eh
Thermal correction to Gibbs Free Energy 0.128330 Eh
Sum of electronic and zero-point Energies -573.289754 Eh
Sum of electronic and thermal Energies -573.273919 Eh
Sum of electronic and thermal Enthalpies -573.272975 Eh
Sum of electronic and thermal Free Energies -573.335503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0952 3.2479 0.1643 4.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8219 -105.0742 -123.0441 4.0469 -0.9758 1.0444

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