GENERAL INFO

Title: 000287325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184922
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: -573.421571217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0581 -2.2345 1.0161 2.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2946 -76.5354 -76.0026 5.3150 -5.7749 0.8650

JOB |

Energies

Energy Value Units
SCF Done: -573.421565329 Eh
Zero-point correction 0.225272 Eh
Thermal correction to Energy 0.238634 Eh
Thermal correction to Enthalpy 0.239578 Eh
Thermal correction to Gibbs Free Energy 0.182606 Eh
Sum of electronic and zero-point Energies -573.196294 Eh
Sum of electronic and thermal Energies -573.182932 Eh
Sum of electronic and thermal Enthalpies -573.181988 Eh
Sum of electronic and thermal Free Energies -573.238959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0849 -2.2678 0.9375 2.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8927 -76.4121 -76.6761 4.8934 -5.3491 1.2859

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