GENERAL INFO

Title: 000211218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O
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: -535.352145423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4424 -1.1164 0.1041 1.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4759 -68.0508 -69.8448 0.3947 3.0660 0.3151

JOB |

Energies

Energy Value Units
SCF Done: -535.352180625 Eh
Zero-point correction 0.219770 Eh
Thermal correction to Energy 0.232320 Eh
Thermal correction to Enthalpy 0.233264 Eh
Thermal correction to Gibbs Free Energy 0.179427 Eh
Sum of electronic and zero-point Energies -535.132410 Eh
Sum of electronic and thermal Energies -535.119861 Eh
Sum of electronic and thermal Enthalpies -535.118917 Eh
Sum of electronic and thermal Free Energies -535.172753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4144 0.1266 -1.1250 1.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1304 -69.2903 -68.1282 -3.1420 0.0925 -0.5384

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