GENERAL INFO

Title: 000260510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14BrN3O
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: -679.542206015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7764 -2.1048 -3.7558 6.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4426 -94.1912 -116.4427 6.1694 -16.4571 4.3309

JOB |

Energies

Energy Value Units
SCF Done: -679.542199506 Eh
Zero-point correction 0.235123 Eh
Thermal correction to Energy 0.252055 Eh
Thermal correction to Enthalpy 0.252999 Eh
Thermal correction to Gibbs Free Energy 0.186931 Eh
Sum of electronic and zero-point Energies -679.307077 Eh
Sum of electronic and thermal Energies -679.290144 Eh
Sum of electronic and thermal Enthalpies -679.289200 Eh
Sum of electronic and thermal Free Energies -679.355268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2405 2.8283 4.7803 6.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1416 -93.7381 -101.4819 2.0169 25.2978 -3.3087

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