GENERAL INFO

Title: 000109768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Br 2 N 4 O 2
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: -934.642908265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0689 -0.0001 0.0026 4.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5406 -126.3576 -152.4507 0.0017 0.0047 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -934.642908266 Eh
Zero-point correction 0.223041 Eh
Thermal correction to Energy 0.241820 Eh
Thermal correction to Enthalpy 0.242764 Eh
Thermal correction to Gibbs Free Energy 0.175718 Eh
Sum of electronic and zero-point Energies -934.419867 Eh
Sum of electronic and thermal Energies -934.401089 Eh
Sum of electronic and thermal Enthalpies -934.400145 Eh
Sum of electronic and thermal Free Energies -934.467190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0689 -0.0001 0.0027 4.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0481 -126.3576 -152.4507 0.0019 0.0005 0.0094

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