GENERAL INFO

Title: 000004773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 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: -898.640657498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0880 1.1861 0.6266 3.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7681 -121.9852 -123.3608 6.1879 0.2151 -2.4047

JOB |

Energies

Energy Value Units
SCF Done: -898.640647755 Eh
Zero-point correction 0.347858 Eh
Thermal correction to Energy 0.367734 Eh
Thermal correction to Enthalpy 0.368678 Eh
Thermal correction to Gibbs Free Energy 0.298288 Eh
Sum of electronic and zero-point Energies -898.292789 Eh
Sum of electronic and thermal Energies -898.272914 Eh
Sum of electronic and thermal Enthalpies -898.271970 Eh
Sum of electronic and thermal Free Energies -898.342360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0908 -1.0401 0.8385 3.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4137 -122.0419 -123.4887 5.9463 -1.3058 1.9843

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