GENERAL INFO

Title: 000157843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 1 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: -860.708214828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8195 -1.4131 0.0003 4.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3593 -108.3506 -120.4143 -10.3553 0.0005 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -860.708204309 Eh
Zero-point correction 0.263369 Eh
Thermal correction to Energy 0.278046 Eh
Thermal correction to Enthalpy 0.278990 Eh
Thermal correction to Gibbs Free Energy 0.221170 Eh
Sum of electronic and zero-point Energies -860.444836 Eh
Sum of electronic and thermal Energies -860.430158 Eh
Sum of electronic and thermal Enthalpies -860.429214 Eh
Sum of electronic and thermal Free Energies -860.487035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8443 1.3438 0.0003 4.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6504 -107.9647 -120.4147 -9.9487 -0.0004 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License