GENERAL INFO

Title: 000186950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 3 O 2
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: -1048.77938695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2634 -0.5180 0.7610 4.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7089 -144.8137 -139.6869 -7.2102 3.5199 -7.5721

JOB |

Energies

Energy Value Units
SCF Done: -1048.77934900 Eh
Zero-point correction 0.345040 Eh
Thermal correction to Energy 0.365131 Eh
Thermal correction to Enthalpy 0.366076 Eh
Thermal correction to Gibbs Free Energy 0.293488 Eh
Sum of electronic and zero-point Energies -1048.434309 Eh
Sum of electronic and thermal Energies -1048.414218 Eh
Sum of electronic and thermal Enthalpies -1048.413273 Eh
Sum of electronic and thermal Free Energies -1048.485861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2674 -0.4501 0.7826 4.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6567 -149.2051 -135.7070 0.7297 -6.4110 -4.3449

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