GENERAL INFO

Title: 000242564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18BrNO2
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: -876.036617546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0528 -2.4220 1.0723 4.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9739 -113.0463 -132.2034 13.2242 -5.9576 6.6673

JOB |

Energies

Energy Value Units
SCF Done: -876.036614290 Eh
Zero-point correction 0.310338 Eh
Thermal correction to Energy 0.330499 Eh
Thermal correction to Enthalpy 0.331443 Eh
Thermal correction to Gibbs Free Energy 0.259294 Eh
Sum of electronic and zero-point Energies -875.726276 Eh
Sum of electronic and thermal Energies -875.706115 Eh
Sum of electronic and thermal Enthalpies -875.705171 Eh
Sum of electronic and thermal Free Energies -875.777320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0130 2.4533 1.1124 4.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9784 -112.4949 -132.6622 13.8075 7.8056 -6.1502

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