GENERAL INFO

Title: 000129651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -624.276418230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2881 1.0393 -2.4293 3.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3709 -85.7084 -99.9461 1.3078 3.1149 -5.3697

JOB |

Energies

Energy Value Units
SCF Done: -624.276388300 Eh
Zero-point correction 0.222857 Eh
Thermal correction to Energy 0.236391 Eh
Thermal correction to Enthalpy 0.237335 Eh
Thermal correction to Gibbs Free Energy 0.180644 Eh
Sum of electronic and zero-point Energies -624.053531 Eh
Sum of electronic and thermal Energies -624.039997 Eh
Sum of electronic and thermal Enthalpies -624.039053 Eh
Sum of electronic and thermal Free Energies -624.095744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6883 -1.0154 1.9879 3.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6384 -95.2860 -94.4759 -6.3287 -4.4819 -10.9581

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