GENERAL INFO

Title: 000214081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO2
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: -1059.48735890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9299 2.3715 -1.2468 3.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0636 -137.1387 -144.1792 2.6517 -1.1639 2.9793

JOB |

Energies

Energy Value Units
SCF Done: -1059.48739168 Eh
Zero-point correction 0.461316 Eh
Thermal correction to Energy 0.485203 Eh
Thermal correction to Enthalpy 0.486147 Eh
Thermal correction to Gibbs Free Energy 0.405862 Eh
Sum of electronic and zero-point Energies -1059.026076 Eh
Sum of electronic and thermal Energies -1059.002189 Eh
Sum of electronic and thermal Enthalpies -1059.001245 Eh
Sum of electronic and thermal Free Energies -1059.081530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8078 -2.2938 1.5415 3.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3177 -137.0711 -144.8029 -3.5344 1.6173 2.1688

Report data Creative Commons License
This HTML file Creative Commons License