GENERAL INFO

Title: 000205791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N9O2
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: -1418.53457786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5694 -6.9767 0.2402 7.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3088 -160.3973 -191.6360 -5.1188 8.3042 8.0434

JOB |

Energies

Energy Value Units
SCF Done: -1418.53460124 Eh
Zero-point correction 0.447457 Eh
Thermal correction to Energy 0.476936 Eh
Thermal correction to Enthalpy 0.477881 Eh
Thermal correction to Gibbs Free Energy 0.385431 Eh
Sum of electronic and zero-point Energies -1418.087144 Eh
Sum of electronic and thermal Energies -1418.057665 Eh
Sum of electronic and thermal Enthalpies -1418.056721 Eh
Sum of electronic and thermal Free Energies -1418.149170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0198 6.9214 0.3485 7.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2722 -157.6630 -190.3513 3.5493 -8.9912 -5.4402

Report data Creative Commons License
This HTML file Creative Commons License