GENERAL INFO

Title: 000238443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145509
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: -691.149977070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1904 3.7435 -3.0049 4.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5889 -99.9701 -94.9097 -4.7298 -1.4559 0.6636

JOB |

Energies

Energy Value Units
SCF Done: -691.149953292 Eh
Zero-point correction 0.305446 Eh
Thermal correction to Energy 0.323141 Eh
Thermal correction to Enthalpy 0.324085 Eh
Thermal correction to Gibbs Free Energy 0.257175 Eh
Sum of electronic and zero-point Energies -690.844507 Eh
Sum of electronic and thermal Energies -690.826812 Eh
Sum of electronic and thermal Enthalpies -690.825868 Eh
Sum of electronic and thermal Free Energies -690.892778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9222 3.9561 -2.8213 4.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2363 -97.7633 -95.5791 -6.0398 -1.4971 0.6731

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