GENERAL INFO

Title: 000237967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144033
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: -573.443511246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1277 0.5866 -2.4809 2.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0565 -69.4040 -88.7544 -1.7961 0.1484 0.9405

JOB |

Energies

Energy Value Units
SCF Done: -573.443526832 Eh
Zero-point correction 0.225708 Eh
Thermal correction to Energy 0.238951 Eh
Thermal correction to Enthalpy 0.239896 Eh
Thermal correction to Gibbs Free Energy 0.183450 Eh
Sum of electronic and zero-point Energies -573.217819 Eh
Sum of electronic and thermal Energies -573.204575 Eh
Sum of electronic and thermal Enthalpies -573.203631 Eh
Sum of electronic and thermal Free Energies -573.260077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2141 0.3031 -2.5254 2.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8602 -71.1728 -87.2823 -1.5582 -0.4256 5.4902

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