GENERAL INFO

Title: 000231288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O2
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: -610.505139696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3747 7.0727 -1.3340 7.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0744 -84.4087 -74.0380 -16.8067 -2.3578 0.5466

JOB |

Energies

Energy Value Units
SCF Done: -610.505157899 Eh
Zero-point correction 0.219858 Eh
Thermal correction to Energy 0.234610 Eh
Thermal correction to Enthalpy 0.235554 Eh
Thermal correction to Gibbs Free Energy 0.176521 Eh
Sum of electronic and zero-point Energies -610.285300 Eh
Sum of electronic and thermal Energies -610.270548 Eh
Sum of electronic and thermal Enthalpies -610.269604 Eh
Sum of electronic and thermal Free Energies -610.328637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2503 7.5741 -0.0990 7.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8381 -90.2266 -74.3594 -11.5364 -4.4749 -1.2456

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