GENERAL INFO

Title: 000251559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154921
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: -691.195145428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4815 1.7370 -1.3075 2.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2684 -94.5107 -97.8361 -3.7741 -1.5951 2.5802

JOB |

Energies

Energy Value Units
SCF Done: -691.195089025 Eh
Zero-point correction 0.310911 Eh
Thermal correction to Energy 0.326647 Eh
Thermal correction to Enthalpy 0.327591 Eh
Thermal correction to Gibbs Free Energy 0.267389 Eh
Sum of electronic and zero-point Energies -690.884178 Eh
Sum of electronic and thermal Energies -690.868442 Eh
Sum of electronic and thermal Enthalpies -690.867498 Eh
Sum of electronic and thermal Free Energies -690.927700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5168 -1.2444 1.7535 2.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7571 -93.0536 -98.8386 4.9980 1.1920 1.7823

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