GENERAL INFO

Title: 000271217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Br2N2O
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: -710.823481194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3311 -4.8521 0.2149 4.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7812 -116.9404 -126.6181 -11.5245 -2.0038 -4.0374

JOB |

Energies

Energy Value Units
SCF Done: -710.823479067 Eh
Zero-point correction 0.180984 Eh
Thermal correction to Energy 0.196044 Eh
Thermal correction to Enthalpy 0.196988 Eh
Thermal correction to Gibbs Free Energy 0.137287 Eh
Sum of electronic and zero-point Energies -710.642495 Eh
Sum of electronic and thermal Energies -710.627435 Eh
Sum of electronic and thermal Enthalpies -710.626491 Eh
Sum of electronic and thermal Free Energies -710.686192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0411 -4.7562 0.0005 4.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3682 -110.5304 -126.8476 15.2259 -3.1550 2.8870

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