GENERAL INFO

Title: 000092424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 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: -993.381591954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0400 5.6995 0.0252 5.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1894 -139.6063 -136.8356 -0.0236 19.5834 -0.1082

JOB |

Energies

Energy Value Units
SCF Done: -993.381668241 Eh
Zero-point correction 0.317717 Eh
Thermal correction to Energy 0.341415 Eh
Thermal correction to Enthalpy 0.342359 Eh
Thermal correction to Gibbs Free Energy 0.260944 Eh
Sum of electronic and zero-point Energies -993.063952 Eh
Sum of electronic and thermal Energies -993.040253 Eh
Sum of electronic and thermal Enthalpies -993.039309 Eh
Sum of electronic and thermal Free Energies -993.120724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0210 -5.6996 -0.0367 5.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3899 -140.3806 -130.6290 0.0293 -10.0392 -0.0365

Report data Creative Commons License
This HTML file Creative Commons License