GENERAL INFO

Title: 000230021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20BrNO2
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: -915.312135460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2222 0.7210 -1.2894 3.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4821 -133.3682 -134.3664 4.9213 -9.6494 -6.3552

JOB |

Energies

Energy Value Units
SCF Done: -915.312082844 Eh
Zero-point correction 0.337268 Eh
Thermal correction to Energy 0.359436 Eh
Thermal correction to Enthalpy 0.360381 Eh
Thermal correction to Gibbs Free Energy 0.282994 Eh
Sum of electronic and zero-point Energies -914.974815 Eh
Sum of electronic and thermal Energies -914.952646 Eh
Sum of electronic and thermal Enthalpies -914.951702 Eh
Sum of electronic and thermal Free Energies -915.029089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1232 -0.2783 1.6538 3.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1582 -137.9736 -131.2334 -1.2323 10.3791 -4.5389

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