GENERAL INFO

Title: 000202885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -919.525138290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5063 3.6847 -1.2126 3.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6863 -140.9464 -127.8809 15.0171 3.2491 -2.8309

JOB |

Energies

Energy Value Units
SCF Done: -919.525094053 Eh
Zero-point correction 0.343556 Eh
Thermal correction to Energy 0.363963 Eh
Thermal correction to Enthalpy 0.364908 Eh
Thermal correction to Gibbs Free Energy 0.290744 Eh
Sum of electronic and zero-point Energies -919.181538 Eh
Sum of electronic and thermal Energies -919.161131 Eh
Sum of electronic and thermal Enthalpies -919.160186 Eh
Sum of electronic and thermal Free Energies -919.234350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2426 3.8830 -0.4084 3.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5464 -141.6017 -129.9144 6.1963 4.9255 -5.9012

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