GENERAL INFO

Title: 000295073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185772
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: -843.455610068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2928 1.6047 3.9592 4.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5399 -116.3453 -115.4662 -0.1146 -5.6968 4.0866

JOB |

Energies

Energy Value Units
SCF Done: -843.455611057 Eh
Zero-point correction 0.329848 Eh
Thermal correction to Energy 0.350069 Eh
Thermal correction to Enthalpy 0.351014 Eh
Thermal correction to Gibbs Free Energy 0.278988 Eh
Sum of electronic and zero-point Energies -843.125763 Eh
Sum of electronic and thermal Energies -843.105542 Eh
Sum of electronic and thermal Enthalpies -843.104598 Eh
Sum of electronic and thermal Free Energies -843.176623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3075 3.7278 2.0842 4.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4731 -111.8305 -120.2816 -3.9818 -4.0432 1.0743

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