GENERAL INFO

Title: 000293709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16BrNO
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: -647.486672749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8446 2.4640 -0.3214 4.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1044 -102.7879 -107.5125 -6.0740 0.8423 0.2502

JOB |

Energies

Energy Value Units
SCF Done: -647.486669465 Eh
Zero-point correction 0.258851 Eh
Thermal correction to Energy 0.274929 Eh
Thermal correction to Enthalpy 0.275873 Eh
Thermal correction to Gibbs Free Energy 0.214359 Eh
Sum of electronic and zero-point Energies -647.227818 Eh
Sum of electronic and thermal Energies -647.211740 Eh
Sum of electronic and thermal Enthalpies -647.210796 Eh
Sum of electronic and thermal Free Energies -647.272310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3537 1.4054 0.1612 4.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8776 -98.5734 -107.3602 -5.0167 0.6117 0.3976

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