GENERAL INFO

Title: 000029439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Br 1 N 2
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: -857.150616970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9232 -0.0880 2.9805 3.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9286 -137.1331 -127.2016 2.6230 -13.1276 -4.9191

JOB |

Energies

Energy Value Units
SCF Done: -857.150608950 Eh
Zero-point correction 0.332005 Eh
Thermal correction to Energy 0.351220 Eh
Thermal correction to Enthalpy 0.352165 Eh
Thermal correction to Gibbs Free Energy 0.279879 Eh
Sum of electronic and zero-point Energies -856.818604 Eh
Sum of electronic and thermal Energies -856.799388 Eh
Sum of electronic and thermal Enthalpies -856.798444 Eh
Sum of electronic and thermal Free Energies -856.870730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4894 -1.5706 -1.9808 3.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7386 -126.4424 -132.3248 -3.8527 -2.8820 9.0165

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