GENERAL INFO

Title: 000284900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14BrN
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: -495.018056007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2410 -2.0375 -1.4237 3.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5253 -86.5269 -88.3840 4.9348 2.5347 0.9347

JOB |

Energies

Energy Value Units
SCF Done: -495.018034009 Eh
Zero-point correction 0.223054 Eh
Thermal correction to Energy 0.234802 Eh
Thermal correction to Enthalpy 0.235746 Eh
Thermal correction to Gibbs Free Energy 0.183538 Eh
Sum of electronic and zero-point Energies -494.794980 Eh
Sum of electronic and thermal Energies -494.783232 Eh
Sum of electronic and thermal Enthalpies -494.782288 Eh
Sum of electronic and thermal Free Energies -494.834496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8977 1.6609 0.2148 3.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6261 -81.5336 -88.7595 3.0017 0.3353 0.2394

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