GENERAL INFO

Title: 000241236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147076
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: -573.420865782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8105 1.8244 -0.4258 4.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0039 -72.0010 -76.7275 -10.2000 -5.3141 -1.0423

JOB |

Energies

Energy Value Units
SCF Done: -573.420868709 Eh
Zero-point correction 0.223622 Eh
Thermal correction to Energy 0.236242 Eh
Thermal correction to Enthalpy 0.237186 Eh
Thermal correction to Gibbs Free Energy 0.184830 Eh
Sum of electronic and zero-point Energies -573.197247 Eh
Sum of electronic and thermal Energies -573.184627 Eh
Sum of electronic and thermal Enthalpies -573.183683 Eh
Sum of electronic and thermal Free Energies -573.236038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7496 1.8697 -0.6874 4.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1746 -72.3106 -76.2957 -10.5270 -3.9830 -0.4034

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