GENERAL INFO

Title: 000202183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 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: -1059.51115178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2072 -0.6390 -2.1804 2.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6813 -140.9382 -146.4217 0.9524 -3.8692 1.0514

JOB |

Energies

Energy Value Units
SCF Done: -1059.51117074 Eh
Zero-point correction 0.457962 Eh
Thermal correction to Energy 0.483240 Eh
Thermal correction to Enthalpy 0.484184 Eh
Thermal correction to Gibbs Free Energy 0.400453 Eh
Sum of electronic and zero-point Energies -1059.053209 Eh
Sum of electronic and thermal Energies -1059.027931 Eh
Sum of electronic and thermal Enthalpies -1059.026987 Eh
Sum of electronic and thermal Free Energies -1059.110718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0608 -0.8835 -2.1027 2.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7194 -141.1952 -146.7303 0.1893 -3.5255 1.0017

Report data Creative Commons License
This HTML file Creative Commons License