GENERAL INFO

Title: 000058100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 2
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: -842.468051037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4770 2.5328 -0.3817 4.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1371 -106.9821 -119.9848 14.4720 -1.2700 0.0909

JOB |

Energies

Energy Value Units
SCF Done: -842.468054277 Eh
Zero-point correction 0.322437 Eh
Thermal correction to Energy 0.342692 Eh
Thermal correction to Enthalpy 0.343636 Eh
Thermal correction to Gibbs Free Energy 0.271098 Eh
Sum of electronic and zero-point Energies -842.145617 Eh
Sum of electronic and thermal Energies -842.125362 Eh
Sum of electronic and thermal Enthalpies -842.124418 Eh
Sum of electronic and thermal Free Energies -842.196956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2110 -2.8177 -0.6335 4.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5359 -109.8003 -119.6905 12.3273 5.2336 1.3656

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