GENERAL INFO

Title: 000054207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Br 1 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: -625.493719863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0821 -4.4120 -0.0027 6.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2336 -91.9072 -102.8378 9.4405 0.0244 -0.0163

JOB |

Energies

Energy Value Units
SCF Done: -625.493697937 Eh
Zero-point correction 0.241122 Eh
Thermal correction to Energy 0.258000 Eh
Thermal correction to Enthalpy 0.258944 Eh
Thermal correction to Gibbs Free Energy 0.195141 Eh
Sum of electronic and zero-point Energies -625.252576 Eh
Sum of electronic and thermal Energies -625.235698 Eh
Sum of electronic and thermal Enthalpies -625.234754 Eh
Sum of electronic and thermal Free Energies -625.298557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2754 4.2247 0.0045 6.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2226 -92.4780 -102.8372 -12.9628 -0.0317 -0.0151

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