GENERAL INFO

Title: 000266354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrClN3O4
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: -1363.14304545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0939 4.2244 -1.2574 4.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2171 -135.2056 -130.2210 7.8785 -7.2625 -1.6923

JOB |

Energies

Energy Value Units
SCF Done: -1363.14303002 Eh
Zero-point correction 0.219271 Eh
Thermal correction to Energy 0.237187 Eh
Thermal correction to Enthalpy 0.238131 Eh
Thermal correction to Gibbs Free Energy 0.171585 Eh
Sum of electronic and zero-point Energies -1362.923759 Eh
Sum of electronic and thermal Energies -1362.905843 Eh
Sum of electronic and thermal Enthalpies -1362.904899 Eh
Sum of electronic and thermal Free Energies -1362.971445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4011 -3.6537 -2.4331 4.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4654 -135.1306 -130.3494 5.4901 11.5691 1.1322

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