GENERAL INFO

Title: 000295782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7BrClN3O2
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: -1210.51561762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2311 2.3250 0.4219 2.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5979 -116.7648 -122.1684 19.3286 3.5467 0.4633

JOB |

Energies

Energy Value Units
SCF Done: -1210.51555163 Eh
Zero-point correction 0.164975 Eh
Thermal correction to Energy 0.180535 Eh
Thermal correction to Enthalpy 0.181479 Eh
Thermal correction to Gibbs Free Energy 0.119470 Eh
Sum of electronic and zero-point Energies -1210.350577 Eh
Sum of electronic and thermal Energies -1210.335017 Eh
Sum of electronic and thermal Enthalpies -1210.334072 Eh
Sum of electronic and thermal Free Energies -1210.396082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2041 1.4958 0.0046 2.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1349 -99.4044 -122.1606 -14.2908 -0.0108 -0.0088

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