GENERAL INFO

Title: 000220685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16BrNO3
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: -797.811096380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8546 2.1300 -3.6836 4.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6639 -111.2134 -118.2655 -13.1542 -3.8251 -0.5642

JOB |

Energies

Energy Value Units
SCF Done: -797.811099978 Eh
Zero-point correction 0.268945 Eh
Thermal correction to Energy 0.287626 Eh
Thermal correction to Enthalpy 0.288571 Eh
Thermal correction to Gibbs Free Energy 0.216104 Eh
Sum of electronic and zero-point Energies -797.542155 Eh
Sum of electronic and thermal Energies -797.523474 Eh
Sum of electronic and thermal Enthalpies -797.522529 Eh
Sum of electronic and thermal Free Energies -797.594996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7962 -2.2216 3.6423 4.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9615 -109.9343 -117.6308 14.9713 0.0182 0.2428

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