GENERAL INFO

Title: 000053934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Br 2 N 2 O 1
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: -716.730823331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7456 -1.0376 -2.7100 3.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4778 -126.1880 -129.7854 -2.3818 -9.2952 1.3546

JOB |

Energies

Energy Value Units
SCF Done: -716.730751816 Eh
Zero-point correction 0.285207 Eh
Thermal correction to Energy 0.305582 Eh
Thermal correction to Enthalpy 0.306527 Eh
Thermal correction to Gibbs Free Energy 0.229205 Eh
Sum of electronic and zero-point Energies -716.445544 Eh
Sum of electronic and thermal Energies -716.425169 Eh
Sum of electronic and thermal Enthalpies -716.424225 Eh
Sum of electronic and thermal Free Energies -716.501547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8745 0.9464 -2.6567 3.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5182 -125.1960 -131.1133 -5.6157 10.4193 -2.0118

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