GENERAL INFO

Title: 000227660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143006
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: -610.586009341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6716 0.6606 -0.3355 3.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8357 -85.7987 -79.7049 -7.6548 3.9042 6.5504

JOB |

Energies

Energy Value Units
SCF Done: -610.586082169 Eh
Zero-point correction 0.225968 Eh
Thermal correction to Energy 0.237944 Eh
Thermal correction to Enthalpy 0.238888 Eh
Thermal correction to Gibbs Free Energy 0.188674 Eh
Sum of electronic and zero-point Energies -610.360114 Eh
Sum of electronic and thermal Energies -610.348138 Eh
Sum of electronic and thermal Enthalpies -610.347194 Eh
Sum of electronic and thermal Free Energies -610.397408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6764 -0.5000 -0.5160 3.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1467 -83.4344 -82.2447 -6.7862 -5.0002 -7.2410

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