GENERAL INFO

Title: 000164472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -866.596370280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8850 0.2656 -0.8173 2.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3356 -123.8635 -123.1413 -1.3265 -2.7691 -1.9980

JOB |

Energies

Energy Value Units
SCF Done: -866.596318551 Eh
Zero-point correction 0.372840 Eh
Thermal correction to Energy 0.391671 Eh
Thermal correction to Enthalpy 0.392615 Eh
Thermal correction to Gibbs Free Energy 0.320843 Eh
Sum of electronic and zero-point Energies -866.223478 Eh
Sum of electronic and thermal Energies -866.204647 Eh
Sum of electronic and thermal Enthalpies -866.203703 Eh
Sum of electronic and thermal Free Energies -866.275476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8992 -0.7642 -0.3143 2.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8716 -121.3568 -125.7091 1.0430 2.0842 0.1960

Report data Creative Commons License
This HTML file Creative Commons License