GENERAL INFO

Title: 000002428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Br 1 N 5
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: -863.632440296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2706 8.8380 1.2570 9.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7851 -112.9721 -135.9792 -10.7400 -1.8736 3.5668

JOB |

Energies

Energy Value Units
SCF Done: -863.632473643 Eh
Zero-point correction 0.224128 Eh
Thermal correction to Energy 0.240292 Eh
Thermal correction to Enthalpy 0.241237 Eh
Thermal correction to Gibbs Free Energy 0.177898 Eh
Sum of electronic and zero-point Energies -863.408346 Eh
Sum of electronic and thermal Energies -863.392181 Eh
Sum of electronic and thermal Enthalpies -863.391237 Eh
Sum of electronic and thermal Free Energies -863.454576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6206 8.6279 0.0108 9.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4221 -113.6570 -136.5059 -24.1296 -0.0878 0.0114

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