GENERAL INFO

Title: 000206149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124286
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: -1055.91456200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3363 -0.2322 -2.4682 4.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7069 -125.6802 -153.8423 16.5569 3.3437 -4.9728

JOB |

Energies

Energy Value Units
SCF Done: -1055.91446099 Eh
Zero-point correction 0.395621 Eh
Thermal correction to Energy 0.416310 Eh
Thermal correction to Enthalpy 0.417254 Eh
Thermal correction to Gibbs Free Energy 0.346186 Eh
Sum of electronic and zero-point Energies -1055.518840 Eh
Sum of electronic and thermal Energies -1055.498151 Eh
Sum of electronic and thermal Enthalpies -1055.497207 Eh
Sum of electronic and thermal Free Energies -1055.568275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4202 0.0001 -2.3632 4.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9957 -125.5712 -154.4272 15.9828 6.7458 -0.8155

Report data Creative Commons License
This HTML file Creative Commons License