GENERAL INFO

Title: 000279651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175257
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: -843.358185952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6467 -0.6646 -0.6149 1.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9406 -111.7426 -124.9851 7.9966 -0.5943 1.7175

JOB |

Energies

Energy Value Units
SCF Done: -843.358163156 Eh
Zero-point correction 0.329877 Eh
Thermal correction to Energy 0.349434 Eh
Thermal correction to Enthalpy 0.350378 Eh
Thermal correction to Gibbs Free Energy 0.278218 Eh
Sum of electronic and zero-point Energies -843.028286 Eh
Sum of electronic and thermal Energies -843.008729 Eh
Sum of electronic and thermal Enthalpies -843.007785 Eh
Sum of electronic and thermal Free Energies -843.079945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6439 0.7582 0.5037 1.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6826 -111.6713 -125.2273 -7.6650 0.9573 0.0801

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