GENERAL INFO

Title: 000287103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O3
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: -1109.12737031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4711 -0.0398 2.4767 4.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6441 -139.5825 -146.6114 21.3072 4.5187 2.6819

JOB |

Energies

Energy Value Units
SCF Done: -1109.12732708 Eh
Zero-point correction 0.380218 Eh
Thermal correction to Energy 0.404438 Eh
Thermal correction to Enthalpy 0.405382 Eh
Thermal correction to Gibbs Free Energy 0.320448 Eh
Sum of electronic and zero-point Energies -1108.747109 Eh
Sum of electronic and thermal Energies -1108.722889 Eh
Sum of electronic and thermal Enthalpies -1108.721945 Eh
Sum of electronic and thermal Free Energies -1108.806879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4767 -0.2367 -2.4576 4.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9496 -140.7949 -146.4558 -20.9042 6.1212 -2.6962

Report data Creative Commons License
This HTML file Creative Commons License