GENERAL INFO

Title: 000252130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17BrN6O
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: -959.541864184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8644 -4.5377 2.4321 5.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3396 -132.8983 -138.7077 -4.5548 -9.5895 6.9304

JOB |

Energies

Energy Value Units
SCF Done: -959.541876730 Eh
Zero-point correction 0.302282 Eh
Thermal correction to Energy 0.324082 Eh
Thermal correction to Enthalpy 0.325027 Eh
Thermal correction to Gibbs Free Energy 0.249083 Eh
Sum of electronic and zero-point Energies -959.239594 Eh
Sum of electronic and thermal Energies -959.217794 Eh
Sum of electronic and thermal Enthalpies -959.216850 Eh
Sum of electronic and thermal Free Energies -959.292794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0773 2.4583 -1.6985 5.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9826 -128.9738 -138.0554 2.7427 5.6827 11.1248

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