GENERAL INFO

Title: 000219400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128913
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: -573.427587574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3561 1.5055 -1.7734 3.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0955 -76.7970 -81.9254 -3.5258 2.6565 -0.0783

JOB |

Energies

Energy Value Units
SCF Done: -573.427578814 Eh
Zero-point correction 0.224156 Eh
Thermal correction to Energy 0.237891 Eh
Thermal correction to Enthalpy 0.238836 Eh
Thermal correction to Gibbs Free Energy 0.183148 Eh
Sum of electronic and zero-point Energies -573.203423 Eh
Sum of electronic and thermal Energies -573.189687 Eh
Sum of electronic and thermal Enthalpies -573.188743 Eh
Sum of electronic and thermal Free Energies -573.244431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3954 -2.2677 0.2888 3.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4345 -78.0029 -79.4877 3.8470 0.3408 3.1541

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