GENERAL INFO

Title: 000039238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26424
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: -843.439881550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3708 -3.0360 -2.6691 4.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7790 -110.0385 -113.8861 1.7169 -4.0738 5.4719

JOB |

Energies

Energy Value Units
SCF Done: -843.439846675 Eh
Zero-point correction 0.330338 Eh
Thermal correction to Energy 0.349183 Eh
Thermal correction to Enthalpy 0.350127 Eh
Thermal correction to Gibbs Free Energy 0.281614 Eh
Sum of electronic and zero-point Energies -843.109509 Eh
Sum of electronic and thermal Energies -843.090664 Eh
Sum of electronic and thermal Enthalpies -843.089720 Eh
Sum of electronic and thermal Free Energies -843.158233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4670 -3.0467 -2.6418 4.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7582 -110.3004 -113.8290 1.6524 -3.9953 5.4656

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