GENERAL INFO

Title: 000287323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184924
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: -648.547372001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5264 -0.4108 1.5327 3.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2118 -81.5657 -83.4482 -11.3657 -2.5093 4.8255

JOB |

Energies

Energy Value Units
SCF Done: -648.547378967 Eh
Zero-point correction 0.227927 Eh
Thermal correction to Energy 0.242561 Eh
Thermal correction to Enthalpy 0.243505 Eh
Thermal correction to Gibbs Free Energy 0.183848 Eh
Sum of electronic and zero-point Energies -648.319452 Eh
Sum of electronic and thermal Energies -648.304818 Eh
Sum of electronic and thermal Enthalpies -648.303874 Eh
Sum of electronic and thermal Free Energies -648.363531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5613 1.1815 -0.9370 3.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3414 -86.5496 -77.8514 7.1368 9.5727 2.0699

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