GENERAL INFO

Title: 000203479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 4 O 1
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: -914.684382279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0596 1.2579 -0.0156 3.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6548 -120.0341 -114.5884 -2.5644 -10.5117 2.9593

JOB |

Energies

Energy Value Units
SCF Done: -914.684383843 Eh
Zero-point correction 0.338663 Eh
Thermal correction to Energy 0.357543 Eh
Thermal correction to Enthalpy 0.358487 Eh
Thermal correction to Gibbs Free Energy 0.291588 Eh
Sum of electronic and zero-point Energies -914.345721 Eh
Sum of electronic and thermal Energies -914.326841 Eh
Sum of electronic and thermal Enthalpies -914.325897 Eh
Sum of electronic and thermal Free Energies -914.392796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0612 -1.1945 0.3832 3.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7991 -121.1564 -113.4244 0.9820 10.9062 -0.8365

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