GENERAL INFO

Title: 000291089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O
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: -880.205476788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4735 5.2382 -0.0156 5.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3661 -144.1052 -112.1252 13.4193 0.8370 -0.2489

JOB |

Energies

Energy Value Units
SCF Done: -880.205483582 Eh
Zero-point correction 0.312966 Eh
Thermal correction to Energy 0.332739 Eh
Thermal correction to Enthalpy 0.333683 Eh
Thermal correction to Gibbs Free Energy 0.260334 Eh
Sum of electronic and zero-point Energies -879.892517 Eh
Sum of electronic and thermal Energies -879.872745 Eh
Sum of electronic and thermal Enthalpies -879.871801 Eh
Sum of electronic and thermal Free Energies -879.945149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2630 -5.3253 0.2757 5.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7113 -144.9072 -112.1508 -12.4994 -0.2991 1.3424

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