GENERAL INFO

Title: 000089937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Br 2 N 1 O 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: -1003.21818110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9404 -2.8619 0.4474 4.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5213 -173.4164 -164.0452 10.9553 -0.9885 -4.8135

JOB |

Energies

Energy Value Units
SCF Done: -1003.21819832 Eh
Zero-point correction 0.332196 Eh
Thermal correction to Energy 0.356475 Eh
Thermal correction to Enthalpy 0.357420 Eh
Thermal correction to Gibbs Free Energy 0.271085 Eh
Sum of electronic and zero-point Energies -1002.886002 Eh
Sum of electronic and thermal Energies -1002.861723 Eh
Sum of electronic and thermal Enthalpies -1002.860779 Eh
Sum of electronic and thermal Free Energies -1002.947113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9413 -2.7021 1.0421 4.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2954 -174.5354 -162.4035 14.9909 -4.9924 -2.6045

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