GENERAL INFO

Title: 000250029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrCl2N4O
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: -1689.21635604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3816 4.1561 -0.1517 5.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1772 -126.3859 -141.2645 -17.6036 0.6035 -0.4280

JOB |

Energies

Energy Value Units
SCF Done: -1689.21638062 Eh
Zero-point correction 0.194424 Eh
Thermal correction to Energy 0.213408 Eh
Thermal correction to Enthalpy 0.214352 Eh
Thermal correction to Gibbs Free Energy 0.143227 Eh
Sum of electronic and zero-point Energies -1689.021956 Eh
Sum of electronic and thermal Energies -1689.002973 Eh
Sum of electronic and thermal Enthalpies -1689.002028 Eh
Sum of electronic and thermal Free Energies -1689.073153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6522 -4.6572 -0.0932 5.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6019 -123.4202 -141.2757 -8.2682 -1.0945 0.5413

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