GENERAL INFO

Title: 000288066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18BrN3O2
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: -871.155337871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9420 -8.0379 -3.1972 9.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3078 -132.5498 -131.6636 12.4216 3.1272 -3.5656

JOB |

Energies

Energy Value Units
SCF Done: -871.155330213 Eh
Zero-point correction 0.305573 Eh
Thermal correction to Energy 0.324493 Eh
Thermal correction to Enthalpy 0.325437 Eh
Thermal correction to Gibbs Free Energy 0.255768 Eh
Sum of electronic and zero-point Energies -870.849757 Eh
Sum of electronic and thermal Energies -870.830837 Eh
Sum of electronic and thermal Enthalpies -870.829893 Eh
Sum of electronic and thermal Free Energies -870.899562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9470 9.1850 -1.4869 9.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7891 -131.4108 -129.6938 -11.5748 5.0862 1.6326

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