GENERAL INFO

Title: 000015533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Br 2 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: -812.691530661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5027 -0.0262 1.8532 4.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8863 -130.4625 -144.2580 -0.0122 -4.5668 0.3178

JOB |

Energies

Energy Value Units
SCF Done: -812.691536489 Eh
Zero-point correction 0.283742 Eh
Thermal correction to Energy 0.306375 Eh
Thermal correction to Enthalpy 0.307319 Eh
Thermal correction to Gibbs Free Energy 0.225371 Eh
Sum of electronic and zero-point Energies -812.407794 Eh
Sum of electronic and thermal Energies -812.385161 Eh
Sum of electronic and thermal Enthalpies -812.384217 Eh
Sum of electronic and thermal Free Energies -812.466165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4525 -0.0062 -1.9711 4.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4739 -130.4555 -145.0580 -0.0028 5.1800 -0.0068

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