GENERAL INFO

Title: 000222254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8BrClN4O
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: -1228.65479771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7334 -1.9066 0.0003 2.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5204 -137.0895 -116.0541 3.8571 0.0060 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1228.65479398 Eh
Zero-point correction 0.181890 Eh
Thermal correction to Energy 0.197528 Eh
Thermal correction to Enthalpy 0.198472 Eh
Thermal correction to Gibbs Free Energy 0.135949 Eh
Sum of electronic and zero-point Energies -1228.472904 Eh
Sum of electronic and thermal Energies -1228.457266 Eh
Sum of electronic and thermal Enthalpies -1228.456322 Eh
Sum of electronic and thermal Free Energies -1228.518845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6921 -1.9437 0.0015 2.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1182 -136.0986 -116.0543 1.1088 0.0059 0.0253

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