GENERAL INFO

Title: 000271714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N4O5
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: -1404.21000519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7438 -1.6461 -0.4990 11.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8670 -180.9361 -172.9573 12.5411 -1.2453 7.2339

JOB |

Energies

Energy Value Units
SCF Done: -1404.21001593 Eh
Zero-point correction 0.357309 Eh
Thermal correction to Energy 0.383439 Eh
Thermal correction to Enthalpy 0.384383 Eh
Thermal correction to Gibbs Free Energy 0.297665 Eh
Sum of electronic and zero-point Energies -1403.852707 Eh
Sum of electronic and thermal Energies -1403.826577 Eh
Sum of electronic and thermal Enthalpies -1403.825633 Eh
Sum of electronic and thermal Free Energies -1403.912351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7967 1.3035 -0.0695 11.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1347 -180.2997 -172.9749 -11.6896 2.1767 7.7392

Report data Creative Commons License
This HTML file Creative Commons License