GENERAL INFO

Title: 000050169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Br 1 N 1 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: -877.209576686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2886 0.6731 -1.4177 1.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5986 -131.0077 -136.4690 1.4674 -15.2525 2.1328

JOB |

Energies

Energy Value Units
SCF Done: -877.209586434 Eh
Zero-point correction 0.330638 Eh
Thermal correction to Energy 0.351945 Eh
Thermal correction to Enthalpy 0.352890 Eh
Thermal correction to Gibbs Free Energy 0.277541 Eh
Sum of electronic and zero-point Energies -876.878949 Eh
Sum of electronic and thermal Energies -876.857641 Eh
Sum of electronic and thermal Enthalpies -876.856697 Eh
Sum of electronic and thermal Free Energies -876.932046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1004 -1.0026 -1.2368 1.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1975 -134.2172 -136.5326 2.8357 12.8000 -5.7873

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