GENERAL INFO

Title: 000288923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Br2N2O3
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: -900.219481110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6606 -0.0468 -0.1176 1.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1580 -137.6483 -144.9496 0.2656 -1.8547 0.1951

JOB |

Energies

Energy Value Units
SCF Done: -900.219445498 Eh
Zero-point correction 0.212668 Eh
Thermal correction to Energy 0.232057 Eh
Thermal correction to Enthalpy 0.233002 Eh
Thermal correction to Gibbs Free Energy 0.159159 Eh
Sum of electronic and zero-point Energies -900.006777 Eh
Sum of electronic and thermal Energies -899.987388 Eh
Sum of electronic and thermal Enthalpies -899.986444 Eh
Sum of electronic and thermal Free Energies -900.060286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6526 -0.1855 -0.0822 1.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5058 -144.5417 -137.9527 -0.0023 -0.1843 -1.4457

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