GENERAL INFO

Title: 000094440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -691.207181321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9248 -4.0793 -0.3412 4.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9771 -94.5541 -101.9689 -13.0975 -0.3711 0.0347

JOB |

Energies

Energy Value Units
SCF Done: -691.207146849 Eh
Zero-point correction 0.306527 Eh
Thermal correction to Energy 0.324365 Eh
Thermal correction to Enthalpy 0.325310 Eh
Thermal correction to Gibbs Free Energy 0.260286 Eh
Sum of electronic and zero-point Energies -690.900620 Eh
Sum of electronic and thermal Energies -690.882781 Eh
Sum of electronic and thermal Enthalpies -690.881837 Eh
Sum of electronic and thermal Free Energies -690.946861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9942 -4.0602 0.0275 4.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5674 -94.9029 -101.9354 -12.7118 0.1094 0.0937

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