GENERAL INFO

Title: 000281445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Br2N4O4
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: -1084.65564245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3484 -0.3028 1.4746 6.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2721 -170.6785 -157.3823 1.4471 2.2280 0.9798

JOB |

Energies

Energy Value Units
SCF Done: -1084.65569084 Eh
Zero-point correction 0.226367 Eh
Thermal correction to Energy 0.248073 Eh
Thermal correction to Enthalpy 0.249017 Eh
Thermal correction to Gibbs Free Energy 0.170142 Eh
Sum of electronic and zero-point Energies -1084.429324 Eh
Sum of electronic and thermal Energies -1084.407618 Eh
Sum of electronic and thermal Enthalpies -1084.406674 Eh
Sum of electronic and thermal Free Energies -1084.485549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3238 0.2627 -1.5845 6.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6860 -170.9187 -156.8794 3.6991 0.5963 0.8986

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