GENERAL INFO

Title: 000199145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -647.482958079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8411 3.0448 0.7591 3.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9165 -111.8865 -99.4992 -13.7754 1.2895 -2.9448

JOB |

Energies

Energy Value Units
SCF Done: -647.482968489 Eh
Zero-point correction 0.259999 Eh
Thermal correction to Energy 0.275660 Eh
Thermal correction to Enthalpy 0.276604 Eh
Thermal correction to Gibbs Free Energy 0.215853 Eh
Sum of electronic and zero-point Energies -647.222969 Eh
Sum of electronic and thermal Energies -647.207309 Eh
Sum of electronic and thermal Enthalpies -647.206365 Eh
Sum of electronic and thermal Free Energies -647.267116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8771 -3.0062 0.8640 3.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2343 -111.9962 -99.7519 -16.5286 1.1149 4.0973

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