GENERAL INFO

Title: 000051766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Br 2 N 2 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: -983.548999142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3922 2.6817 -1.4158 3.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0916 -153.2188 -155.1116 -4.4852 -4.2680 1.0942

JOB |

Energies

Energy Value Units
SCF Done: -983.548955449 Eh
Zero-point correction 0.357018 Eh
Thermal correction to Energy 0.382862 Eh
Thermal correction to Enthalpy 0.383806 Eh
Thermal correction to Gibbs Free Energy 0.295207 Eh
Sum of electronic and zero-point Energies -983.191938 Eh
Sum of electronic and thermal Energies -983.166094 Eh
Sum of electronic and thermal Enthalpies -983.165149 Eh
Sum of electronic and thermal Free Energies -983.253749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4995 2.3760 1.7406 3.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4020 -153.8750 -155.4449 7.2074 -1.9582 -0.8496

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