GENERAL INFO

Title: 000044203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -880.172666635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6549 -1.2970 -0.9781 1.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9342 -119.6124 -114.5232 -0.6200 0.2478 1.4059

JOB |

Energies

Energy Value Units
SCF Done: -880.172705103 Eh
Zero-point correction 0.315473 Eh
Thermal correction to Energy 0.334038 Eh
Thermal correction to Enthalpy 0.334982 Eh
Thermal correction to Gibbs Free Energy 0.267871 Eh
Sum of electronic and zero-point Energies -879.857232 Eh
Sum of electronic and thermal Energies -879.838667 Eh
Sum of electronic and thermal Enthalpies -879.837723 Eh
Sum of electronic and thermal Free Energies -879.904834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3840 1.3549 1.0419 1.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5873 -119.2714 -114.4720 -2.9849 0.1858 1.0911

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