GENERAL INFO

Title: 000214961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO2
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: -1057.11761681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4486 -0.5638 1.0080 3.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6879 -140.5850 -150.8131 7.7851 4.1904 0.9899

JOB |

Energies

Energy Value Units
SCF Done: -1057.11760859 Eh
Zero-point correction 0.416299 Eh
Thermal correction to Energy 0.439517 Eh
Thermal correction to Enthalpy 0.440462 Eh
Thermal correction to Gibbs Free Energy 0.361331 Eh
Sum of electronic and zero-point Energies -1056.701310 Eh
Sum of electronic and thermal Energies -1056.678091 Eh
Sum of electronic and thermal Enthalpies -1056.677147 Eh
Sum of electronic and thermal Free Energies -1056.756278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4555 1.9046 1.8871 3.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4395 -130.2915 -148.3595 7.0060 3.6747 -0.0256

Report data Creative Commons License
This HTML file Creative Commons License