GENERAL INFO

Title: 000021421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -725.586462911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5950 4.3138 1.3075 4.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2986 -111.4624 -88.2298 1.1403 6.0405 -3.6243

JOB |

Energies

Energy Value Units
SCF Done: -725.586478484 Eh
Zero-point correction 0.247206 Eh
Thermal correction to Energy 0.261948 Eh
Thermal correction to Enthalpy 0.262893 Eh
Thermal correction to Gibbs Free Energy 0.202830 Eh
Sum of electronic and zero-point Energies -725.339273 Eh
Sum of electronic and thermal Energies -725.324530 Eh
Sum of electronic and thermal Enthalpies -725.323586 Eh
Sum of electronic and thermal Free Energies -725.383649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4922 -3.8597 -2.3524 4.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9544 -106.8305 -92.5711 -1.6700 -8.7727 -6.5227

Report data Creative Commons License
This HTML file Creative Commons License