GENERAL INFO

Title: 000118055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90420
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: -843.402969774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9282 1.0786 -1.8184 2.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8684 -110.9156 -115.4646 -0.5420 4.7012 0.0230

JOB |

Energies

Energy Value Units
SCF Done: -843.403006908 Eh
Zero-point correction 0.333952 Eh
Thermal correction to Energy 0.352120 Eh
Thermal correction to Enthalpy 0.353064 Eh
Thermal correction to Gibbs Free Energy 0.286103 Eh
Sum of electronic and zero-point Energies -843.069055 Eh
Sum of electronic and thermal Energies -843.050887 Eh
Sum of electronic and thermal Enthalpies -843.049943 Eh
Sum of electronic and thermal Free Energies -843.116904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5263 1.4783 1.6934 2.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8598 -110.7631 -113.7348 1.6916 5.4472 -0.0832

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