GENERAL INFO

Title: 000251673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O2
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: -648.529284532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3293 3.5238 -0.9871 6.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7370 -74.2504 -85.5326 9.5506 -3.0109 -2.1468

JOB |

Energies

Energy Value Units
SCF Done: -648.529287529 Eh
Zero-point correction 0.227981 Eh
Thermal correction to Energy 0.242068 Eh
Thermal correction to Enthalpy 0.243012 Eh
Thermal correction to Gibbs Free Energy 0.187192 Eh
Sum of electronic and zero-point Energies -648.301307 Eh
Sum of electronic and thermal Energies -648.287219 Eh
Sum of electronic and thermal Enthalpies -648.286275 Eh
Sum of electronic and thermal Free Energies -648.342095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2686 -3.6179 -0.9730 6.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0743 -74.5712 -85.5055 10.1177 3.0401 2.1414

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