GENERAL INFO

Title: 000128414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -899.875814106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5396 -1.7191 -2.4991 3.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8358 -100.7031 -122.5212 0.2505 6.5247 -1.3993

JOB |

Energies

Energy Value Units
SCF Done: -899.875802021 Eh
Zero-point correction 0.369881 Eh
Thermal correction to Energy 0.391064 Eh
Thermal correction to Enthalpy 0.392008 Eh
Thermal correction to Gibbs Free Energy 0.316934 Eh
Sum of electronic and zero-point Energies -899.505921 Eh
Sum of electronic and thermal Energies -899.484738 Eh
Sum of electronic and thermal Enthalpies -899.483794 Eh
Sum of electronic and thermal Free Energies -899.558868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7312 1.7930 2.3157 3.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7818 -101.1971 -121.3614 -1.7091 -4.8671 -1.9514

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