GENERAL INFO

Title: 000222597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO2
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: -1055.97480144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3288 -0.7041 1.7516 1.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3928 -151.0196 -138.7797 -4.1312 2.0604 -2.0414

JOB |

Energies

Energy Value Units
SCF Done: -1055.97475012 Eh
Zero-point correction 0.394427 Eh
Thermal correction to Energy 0.417078 Eh
Thermal correction to Enthalpy 0.418022 Eh
Thermal correction to Gibbs Free Energy 0.338729 Eh
Sum of electronic and zero-point Energies -1055.580323 Eh
Sum of electronic and thermal Energies -1055.557672 Eh
Sum of electronic and thermal Enthalpies -1055.556728 Eh
Sum of electronic and thermal Free Energies -1055.636021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4036 1.7659 0.6238 1.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9648 -138.3964 -150.9998 2.7372 4.8396 1.6134

Report data Creative Commons License
This HTML file Creative Commons License