GENERAL INFO

Title: 000281833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N4O5
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: -1292.51365200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9153 0.9104 -0.9019 4.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9946 -147.7308 -161.1069 14.6225 13.5681 -0.4854

JOB |

Energies

Energy Value Units
SCF Done: -1292.51368177 Eh
Zero-point correction 0.384384 Eh
Thermal correction to Energy 0.410748 Eh
Thermal correction to Enthalpy 0.411692 Eh
Thermal correction to Gibbs Free Energy 0.327749 Eh
Sum of electronic and zero-point Energies -1292.129298 Eh
Sum of electronic and thermal Energies -1292.102934 Eh
Sum of electronic and thermal Enthalpies -1292.101989 Eh
Sum of electronic and thermal Free Energies -1292.185933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9284 -1.0124 0.7145 4.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1100 -148.1953 -162.1547 -13.7194 -12.5300 -1.0549

Report data Creative Commons License
This HTML file Creative Commons License