GENERAL INFO

Title: 000266776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Br2N2
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: -750.967978170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6937 -0.0123 -0.0056 4.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2476 -128.0825 -129.6609 -0.0133 0.0107 -5.4277

JOB |

Energies

Energy Value Units
SCF Done: -750.968012527 Eh
Zero-point correction 0.212589 Eh
Thermal correction to Energy 0.229459 Eh
Thermal correction to Enthalpy 0.230403 Eh
Thermal correction to Gibbs Free Energy 0.164740 Eh
Sum of electronic and zero-point Energies -750.755424 Eh
Sum of electronic and thermal Energies -750.738553 Eh
Sum of electronic and thermal Enthalpies -750.737609 Eh
Sum of electronic and thermal Free Energies -750.803273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6940 0.0005 -0.0004 4.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0516 -124.8669 -132.8793 -0.0058 0.0003 3.7459

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