GENERAL INFO

Title: 000183725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 Br 1 N 1 O 4
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: -953.863006698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1968 1.5038 2.5035 3.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6066 -146.7245 -131.9649 -13.6648 -2.6670 -3.4969

JOB |

Energies

Energy Value Units
SCF Done: -953.863035868 Eh
Zero-point correction 0.373725 Eh
Thermal correction to Energy 0.396510 Eh
Thermal correction to Enthalpy 0.397454 Eh
Thermal correction to Gibbs Free Energy 0.320979 Eh
Sum of electronic and zero-point Energies -953.489310 Eh
Sum of electronic and thermal Energies -953.466526 Eh
Sum of electronic and thermal Enthalpies -953.465582 Eh
Sum of electronic and thermal Free Energies -953.542057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7083 -1.4594 1.9722 3.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0470 -137.7293 -130.8867 -13.8654 -2.3684 -1.8285

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