GENERAL INFO

Title: 000295055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185774
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: -691.225717341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0239 3.8639 -0.1815 4.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9353 -92.5242 -100.9697 -3.2459 3.4570 -2.6426

JOB |

Energies

Energy Value Units
SCF Done: -691.225699055 Eh
Zero-point correction 0.307450 Eh
Thermal correction to Energy 0.325510 Eh
Thermal correction to Enthalpy 0.326455 Eh
Thermal correction to Gibbs Free Energy 0.258743 Eh
Sum of electronic and zero-point Energies -690.918249 Eh
Sum of electronic and thermal Energies -690.900189 Eh
Sum of electronic and thermal Enthalpies -690.899245 Eh
Sum of electronic and thermal Free Energies -690.966956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1504 3.7750 -0.4300 4.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5374 -92.9921 -100.5076 -2.1740 3.9573 -3.0770

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