GENERAL INFO

Title: 000272126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O
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: -805.346894945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5762 1.9580 1.8331 2.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6466 -115.9972 -104.6296 13.5791 -0.0270 -3.2770

JOB |

Energies

Energy Value Units
SCF Done: -805.346957247 Eh
Zero-point correction 0.327069 Eh
Thermal correction to Energy 0.344561 Eh
Thermal correction to Enthalpy 0.345505 Eh
Thermal correction to Gibbs Free Energy 0.281463 Eh
Sum of electronic and zero-point Energies -805.019888 Eh
Sum of electronic and thermal Energies -805.002397 Eh
Sum of electronic and thermal Enthalpies -805.001452 Eh
Sum of electronic and thermal Free Energies -805.065495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5504 -1.8062 1.9905 2.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0406 -115.7642 -105.4875 13.4025 -0.7442 4.2594

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