GENERAL INFO

Title: 000212819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125178
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: -573.473269580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7698 -0.0670 -4.2311 4.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0727 -71.3158 -80.4621 4.6079 15.8934 3.7598

JOB |

Energies

Energy Value Units
SCF Done: -573.473267367 Eh
Zero-point correction 0.223770 Eh
Thermal correction to Energy 0.236933 Eh
Thermal correction to Enthalpy 0.237877 Eh
Thermal correction to Gibbs Free Energy 0.182916 Eh
Sum of electronic and zero-point Energies -573.249497 Eh
Sum of electronic and thermal Energies -573.236334 Eh
Sum of electronic and thermal Enthalpies -573.235390 Eh
Sum of electronic and thermal Free Energies -573.290351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9436 -1.1695 -4.0302 4.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9402 -70.1007 -80.8301 8.2809 14.2607 1.5218

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