GENERAL INFO

Title: 000181903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105875
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: -691.117111546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4788 1.2894 -0.2607 4.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3041 -94.3403 -98.9479 -2.1307 -1.6693 0.9440

JOB |

Energies

Energy Value Units
SCF Done: -691.117177662 Eh
Zero-point correction 0.309186 Eh
Thermal correction to Energy 0.325552 Eh
Thermal correction to Enthalpy 0.326496 Eh
Thermal correction to Gibbs Free Energy 0.262804 Eh
Sum of electronic and zero-point Energies -690.807991 Eh
Sum of electronic and thermal Energies -690.791626 Eh
Sum of electronic and thermal Enthalpies -690.790682 Eh
Sum of electronic and thermal Free Energies -690.854374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3358 0.0723 -1.7283 4.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1979 -98.2451 -95.1766 2.7842 0.2427 1.5477

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