GENERAL INFO

Title: 000038390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Br 2 N 3
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: -809.810634529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7001 0.0608 0.0271 0.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7407 -146.5974 -149.5383 -0.3534 -0.6803 -4.5410

JOB |

Energies

Energy Value Units
SCF Done: -809.810649980 Eh
Zero-point correction 0.296463 Eh
Thermal correction to Energy 0.316915 Eh
Thermal correction to Enthalpy 0.317859 Eh
Thermal correction to Gibbs Free Energy 0.241334 Eh
Sum of electronic and zero-point Energies -809.514187 Eh
Sum of electronic and thermal Energies -809.493735 Eh
Sum of electronic and thermal Enthalpies -809.492791 Eh
Sum of electronic and thermal Free Energies -809.569316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6984 -0.0667 0.0061 0.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0175 -150.8247 -145.2973 0.6729 0.4849 -3.8887

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