GENERAL INFO

Title: 000272912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O5
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: -1256.99479121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3820 2.0875 -0.8566 4.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8437 -133.5763 -159.9212 -25.4507 -9.6849 -9.0802

JOB |

Energies

Energy Value Units
SCF Done: -1256.99481183 Eh
Zero-point correction 0.342458 Eh
Thermal correction to Energy 0.367353 Eh
Thermal correction to Enthalpy 0.368297 Eh
Thermal correction to Gibbs Free Energy 0.284263 Eh
Sum of electronic and zero-point Energies -1256.652354 Eh
Sum of electronic and thermal Energies -1256.627459 Eh
Sum of electronic and thermal Enthalpies -1256.626515 Eh
Sum of electronic and thermal Free Energies -1256.710549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5343 1.8741 0.7266 4.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3206 -131.1085 -160.3811 24.6533 -9.0631 10.3389

Report data Creative Commons License
This HTML file Creative Commons License