GENERAL INFO

Title: 000232518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139078
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: -648.575174550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8407 -0.2060 -0.6663 4.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1609 -82.4992 -78.2656 -1.6548 4.2366 -1.8362

JOB |

Energies

Energy Value Units
SCF Done: -648.575174307 Eh
Zero-point correction 0.227877 Eh
Thermal correction to Energy 0.242617 Eh
Thermal correction to Enthalpy 0.243561 Eh
Thermal correction to Gibbs Free Energy 0.185191 Eh
Sum of electronic and zero-point Energies -648.347297 Eh
Sum of electronic and thermal Energies -648.332557 Eh
Sum of electronic and thermal Enthalpies -648.331613 Eh
Sum of electronic and thermal Free Energies -648.389983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8333 0.4136 -0.6203 4.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5195 -79.0275 -81.9559 -4.0309 2.2456 -2.2678

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