GENERAL INFO

Title: 000104171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -826.161530530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4616 0.7195 0.2400 7.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0891 -111.6223 -119.7692 -10.0311 4.1100 -5.0478

JOB |

Energies

Energy Value Units
SCF Done: -826.161535469 Eh
Zero-point correction 0.319833 Eh
Thermal correction to Energy 0.339094 Eh
Thermal correction to Enthalpy 0.340038 Eh
Thermal correction to Gibbs Free Energy 0.270064 Eh
Sum of electronic and zero-point Energies -825.841703 Eh
Sum of electronic and thermal Energies -825.822442 Eh
Sum of electronic and thermal Enthalpies -825.821497 Eh
Sum of electronic and thermal Free Energies -825.891472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4810 -0.5148 0.1290 7.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0125 -109.5395 -122.1415 -11.0884 1.2152 1.6830

Report data Creative Commons License
This HTML file Creative Commons License