GENERAL INFO

Title: 000225419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134656
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: -843.372541617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0722 1.1252 -0.1546 10.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5086 -124.6595 -117.2176 -15.8040 5.6796 -2.1925

JOB |

Energies

Energy Value Units
SCF Done: -843.372487053 Eh
Zero-point correction 0.328996 Eh
Thermal correction to Energy 0.348912 Eh
Thermal correction to Enthalpy 0.349856 Eh
Thermal correction to Gibbs Free Energy 0.279731 Eh
Sum of electronic and zero-point Energies -843.043491 Eh
Sum of electronic and thermal Energies -843.023575 Eh
Sum of electronic and thermal Enthalpies -843.022631 Eh
Sum of electronic and thermal Free Energies -843.092756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0807 -0.7466 0.7611 10.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6571 -119.3690 -121.6046 -16.2881 2.7212 4.5351

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