GENERAL INFO

Title: 000288078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O
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: -729.229637376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3238 0.5860 3.0405 3.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4169 -97.8384 -106.7775 1.3187 -2.0189 3.1964

JOB |

Energies

Energy Value Units
SCF Done: -729.229546768 Eh
Zero-point correction 0.315499 Eh
Thermal correction to Energy 0.332522 Eh
Thermal correction to Enthalpy 0.333466 Eh
Thermal correction to Gibbs Free Energy 0.269492 Eh
Sum of electronic and zero-point Energies -728.914048 Eh
Sum of electronic and thermal Energies -728.897025 Eh
Sum of electronic and thermal Enthalpies -728.896081 Eh
Sum of electronic and thermal Free Energies -728.960055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3831 -2.4802 1.7775 3.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6783 -98.9290 -105.9971 -0.5212 2.1798 4.4372

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