GENERAL INFO

Title: 000265498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O3
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: -993.631951187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3229 -2.5407 1.3229 3.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7215 -126.4940 -117.7784 2.0106 7.5381 0.0939

JOB |

Energies

Energy Value Units
SCF Done: -993.631919826 Eh
Zero-point correction 0.339310 Eh
Thermal correction to Energy 0.360071 Eh
Thermal correction to Enthalpy 0.361015 Eh
Thermal correction to Gibbs Free Energy 0.286789 Eh
Sum of electronic and zero-point Energies -993.292610 Eh
Sum of electronic and thermal Energies -993.271849 Eh
Sum of electronic and thermal Enthalpies -993.270905 Eh
Sum of electronic and thermal Free Energies -993.345130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1807 -1.8064 -0.4692 3.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6679 -125.1805 -122.1440 -2.1603 7.9941 6.7344

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