GENERAL INFO

Title: 000272913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N3O5
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: -1312.23327902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6643 1.5599 -1.1225 7.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6266 -156.6490 -163.6965 15.0954 10.7446 6.9234

JOB |

Energies

Energy Value Units
SCF Done: -1312.23332422 Eh
Zero-point correction 0.358843 Eh
Thermal correction to Energy 0.384843 Eh
Thermal correction to Enthalpy 0.385787 Eh
Thermal correction to Gibbs Free Energy 0.299790 Eh
Sum of electronic and zero-point Energies -1311.874481 Eh
Sum of electronic and thermal Energies -1311.848482 Eh
Sum of electronic and thermal Enthalpies -1311.847537 Eh
Sum of electronic and thermal Free Energies -1311.933534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6885 0.0241 1.8209 7.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5776 -156.6066 -164.3498 -16.8498 7.9522 -6.4405

Report data Creative Commons License
This HTML file Creative Commons License