GENERAL INFO

Title: 000242117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16BrN3O2
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: -793.946670411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7585 -0.8515 -4.5254 5.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4079 -116.7677 -110.1135 8.3767 -4.5707 3.4953

JOB |

Energies

Energy Value Units
SCF Done: -793.946742135 Eh
Zero-point correction 0.271799 Eh
Thermal correction to Energy 0.289141 Eh
Thermal correction to Enthalpy 0.290085 Eh
Thermal correction to Gibbs Free Energy 0.223200 Eh
Sum of electronic and zero-point Energies -793.674943 Eh
Sum of electronic and thermal Energies -793.657602 Eh
Sum of electronic and thermal Enthalpies -793.656657 Eh
Sum of electronic and thermal Free Energies -793.723542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9383 -2.0693 3.9870 5.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1423 -118.1482 -109.1378 -13.3841 2.6877 -3.3979

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