GENERAL INFO

Title: 000018106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15737
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: -691.181663367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5065 2.4467 0.8081 3.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3136 -106.5506 -93.6252 -4.0639 -3.0621 0.6348

JOB |

Energies

Energy Value Units
SCF Done: -691.181621341 Eh
Zero-point correction 0.307723 Eh
Thermal correction to Energy 0.324851 Eh
Thermal correction to Enthalpy 0.325795 Eh
Thermal correction to Gibbs Free Energy 0.261841 Eh
Sum of electronic and zero-point Energies -690.873898 Eh
Sum of electronic and thermal Energies -690.856771 Eh
Sum of electronic and thermal Enthalpies -690.855826 Eh
Sum of electronic and thermal Free Energies -690.919781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4181 -2.4848 0.9479 3.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4201 -106.4671 -93.7244 -2.4723 3.5243 0.5472

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