GENERAL INFO

Title: 000294992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O
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: -691.212307275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1788 -3.5858 -0.2353 4.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2638 -97.3372 -92.6769 -5.2929 0.5505 -1.1381

JOB |

Energies

Energy Value Units
SCF Done: -691.212338910 Eh
Zero-point correction 0.306978 Eh
Thermal correction to Energy 0.324566 Eh
Thermal correction to Enthalpy 0.325510 Eh
Thermal correction to Gibbs Free Energy 0.260197 Eh
Sum of electronic and zero-point Energies -690.905361 Eh
Sum of electronic and thermal Energies -690.887773 Eh
Sum of electronic and thermal Enthalpies -690.886829 Eh
Sum of electronic and thermal Free Energies -690.952142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9951 -3.6788 0.3855 4.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4700 -97.5534 -92.8031 4.9667 0.4142 1.2864

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