GENERAL INFO

Title: 000259176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17Br2NO2
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: -964.928584805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3217 3.0644 0.5747 3.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7794 -147.9860 -153.3726 1.9819 -5.9112 6.4364

JOB |

Energies

Energy Value Units
SCF Done: -964.928543514 Eh
Zero-point correction 0.310598 Eh
Thermal correction to Energy 0.333278 Eh
Thermal correction to Enthalpy 0.334222 Eh
Thermal correction to Gibbs Free Energy 0.254553 Eh
Sum of electronic and zero-point Energies -964.617945 Eh
Sum of electronic and thermal Energies -964.595266 Eh
Sum of electronic and thermal Enthalpies -964.594322 Eh
Sum of electronic and thermal Free Energies -964.673991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7548 -2.8034 -0.7316 3.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9827 -145.6530 -152.1353 2.0692 7.4253 5.0400

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