GENERAL INFO

Title: 000235435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16BrN3O
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: -718.807537196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3989 3.6707 0.3917 6.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5437 -105.3970 -113.6933 0.1661 -4.7478 2.9864

JOB |

Energies

Energy Value Units
SCF Done: -718.807546066 Eh
Zero-point correction 0.266962 Eh
Thermal correction to Energy 0.283395 Eh
Thermal correction to Enthalpy 0.284339 Eh
Thermal correction to Gibbs Free Energy 0.220131 Eh
Sum of electronic and zero-point Energies -718.540584 Eh
Sum of electronic and thermal Energies -718.524151 Eh
Sum of electronic and thermal Enthalpies -718.523207 Eh
Sum of electronic and thermal Free Energies -718.587415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3847 -3.7118 -0.0688 6.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3679 -105.5583 -113.2803 -3.6736 4.1274 3.1179

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