GENERAL INFO

Title: 000239628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15BrN6O2
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: -1071.59819793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2104 0.6127 -2.8580 5.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6824 -152.5566 -144.9167 7.1212 -11.6099 -0.8664

JOB |

Energies

Energy Value Units
SCF Done: -1071.59824588 Eh
Zero-point correction 0.290626 Eh
Thermal correction to Energy 0.313367 Eh
Thermal correction to Enthalpy 0.314311 Eh
Thermal correction to Gibbs Free Energy 0.235819 Eh
Sum of electronic and zero-point Energies -1071.307619 Eh
Sum of electronic and thermal Energies -1071.284879 Eh
Sum of electronic and thermal Enthalpies -1071.283935 Eh
Sum of electronic and thermal Free Energies -1071.362427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4326 -3.8066 -0.0179 5.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7922 -138.8940 -151.8875 1.7793 -0.0102 0.1280

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