GENERAL INFO

Title: 000231248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O3
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: -1183.92516025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9330 -0.5820 2.1755 2.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7305 -139.2691 -155.1347 -26.5092 -13.0006 14.5862

JOB |

Energies

Energy Value Units
SCF Done: -1183.92512561 Eh
Zero-point correction 0.366963 Eh
Thermal correction to Energy 0.391430 Eh
Thermal correction to Enthalpy 0.392374 Eh
Thermal correction to Gibbs Free Energy 0.309899 Eh
Sum of electronic and zero-point Energies -1183.558163 Eh
Sum of electronic and thermal Energies -1183.533696 Eh
Sum of electronic and thermal Enthalpies -1183.532752 Eh
Sum of electronic and thermal Free Energies -1183.615227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8534 2.1883 1.8147 2.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1213 -157.1078 -156.6349 13.4802 16.4237 0.6023

Report data Creative Commons License
This HTML file Creative Commons License