GENERAL INFO

Title: 000289513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O3
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: -1186.34905956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2539 0.7369 -0.2356 0.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7737 -143.5037 -153.6552 -5.4586 -4.7320 -6.8837

JOB |

Energies

Energy Value Units
SCF Done: -1186.34899291 Eh
Zero-point correction 0.415671 Eh
Thermal correction to Energy 0.439646 Eh
Thermal correction to Enthalpy 0.440590 Eh
Thermal correction to Gibbs Free Energy 0.361314 Eh
Sum of electronic and zero-point Energies -1185.933322 Eh
Sum of electronic and thermal Energies -1185.909347 Eh
Sum of electronic and thermal Enthalpies -1185.908403 Eh
Sum of electronic and thermal Free Energies -1185.987679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2629 0.7447 0.1989 0.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0854 -142.8742 -154.8685 5.5504 -5.3822 6.5278

Report data Creative Commons License
This HTML file Creative Commons License