GENERAL INFO

Title: 000057084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 4 O 2
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: -838.724357043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1692 0.0000 0.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0632 -105.0244 -115.5832 -0.0039 -17.0698 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -838.724348288 Eh
Zero-point correction 0.338203 Eh
Thermal correction to Energy 0.358731 Eh
Thermal correction to Enthalpy 0.359675 Eh
Thermal correction to Gibbs Free Energy 0.283303 Eh
Sum of electronic and zero-point Energies -838.386145 Eh
Sum of electronic and thermal Energies -838.365617 Eh
Sum of electronic and thermal Enthalpies -838.364673 Eh
Sum of electronic and thermal Free Energies -838.441045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1691 0.0000 0.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3699 -105.1249 -117.2780 0.0008 15.2777 -0.0008

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