GENERAL INFO

Title: 000062119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Br 2 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: -773.440717876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8719 1.9915 1.5845 4.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2519 -126.4523 -136.3345 -7.3477 -0.7484 -2.2288

JOB |

Energies

Energy Value Units
SCF Done: -773.440677374 Eh
Zero-point correction 0.256069 Eh
Thermal correction to Energy 0.277113 Eh
Thermal correction to Enthalpy 0.278057 Eh
Thermal correction to Gibbs Free Energy 0.200667 Eh
Sum of electronic and zero-point Energies -773.184608 Eh
Sum of electronic and thermal Energies -773.163565 Eh
Sum of electronic and thermal Enthalpies -773.162620 Eh
Sum of electronic and thermal Free Energies -773.240011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4519 2.3919 -1.9608 4.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7662 -129.7883 -137.4204 10.3979 -2.0248 1.8605

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