GENERAL INFO

Title: 000041008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 Br 1 N 1 O 5
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: -1184.71406246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5395 -0.8787 -3.2959 4.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9365 -168.4425 -153.5421 -0.7335 -6.1041 -8.9304

JOB |

Energies

Energy Value Units
SCF Done: -1184.71402770 Eh
Zero-point correction 0.463136 Eh
Thermal correction to Energy 0.492947 Eh
Thermal correction to Enthalpy 0.493891 Eh
Thermal correction to Gibbs Free Energy 0.399329 Eh
Sum of electronic and zero-point Energies -1184.250892 Eh
Sum of electronic and thermal Energies -1184.221081 Eh
Sum of electronic and thermal Enthalpies -1184.220137 Eh
Sum of electronic and thermal Free Energies -1184.314699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0014 1.6500 3.3723 4.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8965 -169.1577 -152.5587 -1.1872 7.3314 -6.9464

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