GENERAL INFO

Title: 000250220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O4
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: -1143.77366243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4021 4.2697 -1.9222 4.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6321 -125.5532 -142.8216 13.8584 1.6440 -17.8082

JOB |

Energies

Energy Value Units
SCF Done: -1143.77364429 Eh
Zero-point correction 0.333811 Eh
Thermal correction to Energy 0.356550 Eh
Thermal correction to Enthalpy 0.357494 Eh
Thermal correction to Gibbs Free Energy 0.278830 Eh
Sum of electronic and zero-point Energies -1143.439833 Eh
Sum of electronic and thermal Energies -1143.417094 Eh
Sum of electronic and thermal Enthalpies -1143.416150 Eh
Sum of electronic and thermal Free Energies -1143.494814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7757 4.5512 0.1443 4.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5267 -118.3019 -152.2415 -15.7336 5.9007 7.4549

Report data Creative Commons License
This HTML file Creative Commons License