GENERAL INFO

Title: 000042723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -879.517970766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7663 0.7350 -0.0262 6.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.8866 -86.4791 -126.2079 -17.5222 0.0484 -0.4825

JOB |

Energies

Energy Value Units
SCF Done: -879.517972379 Eh
Zero-point correction 0.307185 Eh
Thermal correction to Energy 0.325566 Eh
Thermal correction to Enthalpy 0.326511 Eh
Thermal correction to Gibbs Free Energy 0.260492 Eh
Sum of electronic and zero-point Energies -879.210787 Eh
Sum of electronic and thermal Energies -879.192406 Eh
Sum of electronic and thermal Enthalpies -879.191462 Eh
Sum of electronic and thermal Free Energies -879.257480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5728 0.9106 0.0049 6.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.4933 -86.3433 -126.2141 17.4219 -0.0190 0.0046

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