GENERAL INFO

Title: 000205895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124484
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: -691.117191261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1387 -0.1390 3.5857 4.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7909 -91.0197 -100.7934 3.2095 -15.5376 -0.7665

JOB |

Energies

Energy Value Units
SCF Done: -691.117151308 Eh
Zero-point correction 0.309926 Eh
Thermal correction to Energy 0.326111 Eh
Thermal correction to Enthalpy 0.327055 Eh
Thermal correction to Gibbs Free Energy 0.262703 Eh
Sum of electronic and zero-point Energies -690.807225 Eh
Sum of electronic and thermal Energies -690.791041 Eh
Sum of electronic and thermal Enthalpies -690.790096 Eh
Sum of electronic and thermal Free Energies -690.854449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8324 0.8548 3.6552 4.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3049 -91.8433 -102.2347 -0.6271 -15.3469 -2.5835

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