GENERAL INFO

Title: 000217014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N2O
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: -381.983915202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6648 3.8970 -1.4658 4.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8126 -50.4787 -50.1272 5.9407 -0.0429 -0.8349

JOB |

Energies

Energy Value Units
SCF Done: -381.983918552 Eh
Zero-point correction 0.173103 Eh
Thermal correction to Energy 0.183464 Eh
Thermal correction to Enthalpy 0.184408 Eh
Thermal correction to Gibbs Free Energy 0.136399 Eh
Sum of electronic and zero-point Energies -381.810816 Eh
Sum of electronic and thermal Energies -381.800455 Eh
Sum of electronic and thermal Enthalpies -381.799510 Eh
Sum of electronic and thermal Free Energies -381.847519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7012 -3.8968 1.4491 4.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9660 -50.8508 -50.1870 -6.1005 -0.0203 -0.6287

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