GENERAL INFO

Title: 000038391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Br 2 N 3 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: -998.167100917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9415 0.6519 0.8552 1.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1372 -165.6404 -160.2551 -0.8969 -2.8925 -0.8960

JOB |

Energies

Energy Value Units
SCF Done: -998.167069611 Eh
Zero-point correction 0.309572 Eh
Thermal correction to Energy 0.333044 Eh
Thermal correction to Enthalpy 0.333989 Eh
Thermal correction to Gibbs Free Energy 0.249953 Eh
Sum of electronic and zero-point Energies -997.857497 Eh
Sum of electronic and thermal Energies -997.834025 Eh
Sum of electronic and thermal Enthalpies -997.833081 Eh
Sum of electronic and thermal Free Energies -997.917116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9260 -0.2395 -1.0621 1.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2086 -160.9541 -164.7179 -3.2113 -3.3239 2.4940

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