GENERAL INFO

Title: 000273637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O
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: -843.424027262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6380 1.7678 0.3626 2.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0179 -107.6483 -119.9390 14.6281 5.5230 -0.2472

JOB |

Energies

Energy Value Units
SCF Done: -843.424039707 Eh
Zero-point correction 0.336025 Eh
Thermal correction to Energy 0.352842 Eh
Thermal correction to Enthalpy 0.353786 Eh
Thermal correction to Gibbs Free Energy 0.291583 Eh
Sum of electronic and zero-point Energies -843.088015 Eh
Sum of electronic and thermal Energies -843.071197 Eh
Sum of electronic and thermal Enthalpies -843.070253 Eh
Sum of electronic and thermal Free Energies -843.132457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6275 1.7883 0.3045 2.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4960 -107.8829 -119.8640 14.8350 4.9360 -0.5517

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