GENERAL INFO

Title: 000050185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Br 1 N 1 O 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: -837.955508103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5106 3.8660 -0.1267 5.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6304 -124.8870 -129.2964 -9.5769 -5.2812 6.2292

JOB |

Energies

Energy Value Units
SCF Done: -837.955462524 Eh
Zero-point correction 0.302388 Eh
Thermal correction to Energy 0.321851 Eh
Thermal correction to Enthalpy 0.322795 Eh
Thermal correction to Gibbs Free Energy 0.251197 Eh
Sum of electronic and zero-point Energies -837.653075 Eh
Sum of electronic and thermal Energies -837.633612 Eh
Sum of electronic and thermal Enthalpies -837.632668 Eh
Sum of electronic and thermal Free Energies -837.704266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7198 3.3576 1.4749 5.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8409 -124.8565 -125.5484 -2.3293 -7.8688 6.8588

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