GENERAL INFO

Title: 000294994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O
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: -651.977534257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2990 4.3567 -0.4640 4.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2731 -85.9693 -95.2114 -5.4684 0.2985 -0.2000

JOB |

Energies

Energy Value Units
SCF Done: -651.977507523 Eh
Zero-point correction 0.278403 Eh
Thermal correction to Energy 0.293550 Eh
Thermal correction to Enthalpy 0.294494 Eh
Thermal correction to Gibbs Free Energy 0.236228 Eh
Sum of electronic and zero-point Energies -651.699104 Eh
Sum of electronic and thermal Energies -651.683957 Eh
Sum of electronic and thermal Enthalpies -651.683013 Eh
Sum of electronic and thermal Free Energies -651.741280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3521 4.3185 0.6363 4.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5250 -86.4477 -95.1912 4.6598 0.4102 0.5000

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