GENERAL INFO

Title: 000272173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O6
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: -1295.19951775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7335 -3.8051 -1.6046 10.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6908 -150.8779 -153.2081 7.2292 -12.9093 -1.6428

JOB |

Energies

Energy Value Units
SCF Done: -1295.19949423 Eh
Zero-point correction 0.363031 Eh
Thermal correction to Energy 0.387999 Eh
Thermal correction to Enthalpy 0.388943 Eh
Thermal correction to Gibbs Free Energy 0.304536 Eh
Sum of electronic and zero-point Energies -1294.836463 Eh
Sum of electronic and thermal Energies -1294.811495 Eh
Sum of electronic and thermal Enthalpies -1294.810551 Eh
Sum of electronic and thermal Free Energies -1294.894958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6637 -4.1663 -1.0181 10.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2770 -151.0161 -149.3287 -3.6530 -3.4124 2.3297

Report data Creative Commons License
This HTML file Creative Commons License