GENERAL INFO

Title: 000102979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3 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: -1049.76452230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1953 -2.3392 -3.9586 4.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9484 -139.9422 -133.4911 -3.9132 -12.9527 7.2752

JOB |

Energies

Energy Value Units
SCF Done: -1049.76451465 Eh
Zero-point correction 0.352527 Eh
Thermal correction to Energy 0.373376 Eh
Thermal correction to Enthalpy 0.374320 Eh
Thermal correction to Gibbs Free Energy 0.300717 Eh
Sum of electronic and zero-point Energies -1049.411987 Eh
Sum of electronic and thermal Energies -1049.391138 Eh
Sum of electronic and thermal Enthalpies -1049.390194 Eh
Sum of electronic and thermal Free Energies -1049.463797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0103 2.2798 -3.9980 4.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1500 -140.3953 -133.5835 -3.6451 13.2202 -6.5571

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