GENERAL INFO

Title: 000207944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 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: -791.484228773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3780 0.8850 -0.1960 1.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1667 -113.0726 -120.6141 3.6757 -3.7933 3.1009

JOB |

Energies

Energy Value Units
SCF Done: -791.484152825 Eh
Zero-point correction 0.368359 Eh
Thermal correction to Energy 0.386605 Eh
Thermal correction to Enthalpy 0.387549 Eh
Thermal correction to Gibbs Free Energy 0.322800 Eh
Sum of electronic and zero-point Energies -791.115794 Eh
Sum of electronic and thermal Energies -791.097548 Eh
Sum of electronic and thermal Enthalpies -791.096604 Eh
Sum of electronic and thermal Free Energies -791.161353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3562 -0.9166 -0.2028 1.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9157 -113.3027 -120.6702 3.8262 3.7745 -3.0667

Report data Creative Commons License
This HTML file Creative Commons License