GENERAL INFO

Title: 000064374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Br 1 N 1 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: -571.427652085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5760 6.6569 0.0074 6.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6809 -102.5652 -91.3420 4.4840 0.0383 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -571.428016908 Eh
Zero-point correction 0.254348 Eh
Thermal correction to Energy 0.265729 Eh
Thermal correction to Enthalpy 0.266673 Eh
Thermal correction to Gibbs Free Energy 0.217375 Eh
Sum of electronic and zero-point Energies -571.173669 Eh
Sum of electronic and thermal Energies -571.162288 Eh
Sum of electronic and thermal Enthalpies -571.161344 Eh
Sum of electronic and thermal Free Energies -571.210642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4564 5.1897 -0.0080 6.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4485 -102.6103 -91.3387 -3.8448 0.0362 0.0154

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