GENERAL INFO

Title: 000029711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 1
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: -843.384679325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0931 0.5933 -1.7037 1.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6859 -104.7868 -122.6952 -3.2376 -3.0814 7.0041

JOB |

Energies

Energy Value Units
SCF Done: -843.384635289 Eh
Zero-point correction 0.332710 Eh
Thermal correction to Energy 0.350798 Eh
Thermal correction to Enthalpy 0.351742 Eh
Thermal correction to Gibbs Free Energy 0.286079 Eh
Sum of electronic and zero-point Energies -843.051926 Eh
Sum of electronic and thermal Energies -843.033837 Eh
Sum of electronic and thermal Enthalpies -843.032893 Eh
Sum of electronic and thermal Free Energies -843.098556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0661 -0.6800 1.6729 1.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9406 -107.3425 -122.0554 3.4128 5.2067 6.9362

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