GENERAL INFO

Title: 000215470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H5BrCl2N4
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: -1725.81122758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0226 -1.5979 -0.2504 4.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6760 -168.9760 -140.7772 0.4712 2.1571 -8.2838

JOB |

Energies

Energy Value Units
SCF Done: -1725.81115892 Eh
Zero-point correction 0.159735 Eh
Thermal correction to Energy 0.178932 Eh
Thermal correction to Enthalpy 0.179876 Eh
Thermal correction to Gibbs Free Energy 0.109812 Eh
Sum of electronic and zero-point Energies -1725.651423 Eh
Sum of electronic and thermal Energies -1725.632227 Eh
Sum of electronic and thermal Enthalpies -1725.631283 Eh
Sum of electronic and thermal Free Energies -1725.701347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5411 -2.5022 0.0005 4.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9055 -170.0632 -138.4210 0.7703 -0.0449 -0.1115

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