GENERAL INFO

Title: 000212820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O
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: -573.473222409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4962 -0.2680 4.2307 4.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7022 -69.9144 -81.6310 -4.5927 14.6670 -4.0580

JOB |

Energies

Energy Value Units
SCF Done: -573.473261246 Eh
Zero-point correction 0.223820 Eh
Thermal correction to Energy 0.236966 Eh
Thermal correction to Enthalpy 0.237910 Eh
Thermal correction to Gibbs Free Energy 0.183092 Eh
Sum of electronic and zero-point Energies -573.249441 Eh
Sum of electronic and thermal Energies -573.236295 Eh
Sum of electronic and thermal Enthalpies -573.235351 Eh
Sum of electronic and thermal Free Energies -573.290169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6882 1.2151 -4.0336 4.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1909 -69.8369 -80.6416 7.6361 -13.5803 -1.0885

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