GENERAL INFO

Title: 000171115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -805.319085005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7294 0.4374 0.1968 2.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0766 -104.3261 -110.2016 -2.2803 11.0828 1.3223

JOB |

Energies

Energy Value Units
SCF Done: -805.318982590 Eh
Zero-point correction 0.325324 Eh
Thermal correction to Energy 0.343836 Eh
Thermal correction to Enthalpy 0.344781 Eh
Thermal correction to Gibbs Free Energy 0.277862 Eh
Sum of electronic and zero-point Energies -804.993658 Eh
Sum of electronic and thermal Energies -804.975146 Eh
Sum of electronic and thermal Enthalpies -804.974202 Eh
Sum of electronic and thermal Free Energies -805.041120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6874 0.6452 -0.1969 2.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2454 -104.8898 -110.2280 2.9013 10.8251 -2.2410

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