GENERAL INFO

Title: 000063400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43728
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: -1048.74094163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9493 1.1079 0.1407 1.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8832 -144.4617 -133.5423 -27.7828 -4.5593 0.9276

JOB |

Energies

Energy Value Units
SCF Done: -1048.74085723 Eh
Zero-point correction 0.343513 Eh
Thermal correction to Energy 0.363491 Eh
Thermal correction to Enthalpy 0.364435 Eh
Thermal correction to Gibbs Free Energy 0.291927 Eh
Sum of electronic and zero-point Energies -1048.397345 Eh
Sum of electronic and thermal Energies -1048.377366 Eh
Sum of electronic and thermal Enthalpies -1048.376422 Eh
Sum of electronic and thermal Free Energies -1048.448931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1452 1.4586 -0.0139 1.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7947 -115.1793 -133.9853 13.6851 -1.9745 -1.7770

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