GENERAL INFO

Title: 000223674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18BrNO3
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: -1141.38574717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0261 -0.7834 5.6597 5.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3618 -171.4459 -166.6461 13.2878 9.9813 5.9760

JOB |

Energies

Energy Value Units
SCF Done: -1141.38576294 Eh
Zero-point correction 0.342028 Eh
Thermal correction to Energy 0.366065 Eh
Thermal correction to Enthalpy 0.367009 Eh
Thermal correction to Gibbs Free Energy 0.282245 Eh
Sum of electronic and zero-point Energies -1141.043735 Eh
Sum of electronic and thermal Energies -1141.019698 Eh
Sum of electronic and thermal Enthalpies -1141.018754 Eh
Sum of electronic and thermal Free Energies -1141.103518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2780 -4.5164 3.4166 5.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7498 -156.4731 -173.4089 15.2348 7.8994 -0.5276

Report data Creative Commons License
This HTML file Creative Commons License