GENERAL INFO

Title: 000257916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161406
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: -573.410121009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0157 3.1209 -0.2742 3.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8580 -72.2911 -76.6013 8.7294 -0.5872 0.1915

JOB |

Energies

Energy Value Units
SCF Done: -573.410141713 Eh
Zero-point correction 0.222701 Eh
Thermal correction to Energy 0.236280 Eh
Thermal correction to Enthalpy 0.237224 Eh
Thermal correction to Gibbs Free Energy 0.182297 Eh
Sum of electronic and zero-point Energies -573.187441 Eh
Sum of electronic and thermal Energies -573.173862 Eh
Sum of electronic and thermal Enthalpies -573.172918 Eh
Sum of electronic and thermal Free Energies -573.227845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1216 3.0625 -0.0086 3.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9977 -72.0446 -76.5316 -7.9384 0.1237 -0.6647

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