GENERAL INFO

Title: 000059862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -724.998311626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3663 5.7031 -1.5133 6.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7022 -115.4495 -111.6525 14.3077 -1.7803 3.3087

JOB |

Energies

Energy Value Units
SCF Done: -724.998294976 Eh
Zero-point correction 0.308396 Eh
Thermal correction to Energy 0.326585 Eh
Thermal correction to Enthalpy 0.327529 Eh
Thermal correction to Gibbs Free Energy 0.260590 Eh
Sum of electronic and zero-point Energies -724.689899 Eh
Sum of electronic and thermal Energies -724.671710 Eh
Sum of electronic and thermal Enthalpies -724.670766 Eh
Sum of electronic and thermal Free Energies -724.737705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2680 5.8458 -1.1391 6.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7934 -116.5027 -111.1062 9.7605 0.3649 2.3526

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