GENERAL INFO

Title: 000243278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2O2
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: -535.594570413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4721 0.4511 0.7691 1.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2966 -66.4771 -70.9875 1.9670 1.2680 -0.2429

JOB |

Energies

Energy Value Units
SCF Done: -535.594532904 Eh
Zero-point correction 0.232328 Eh
Thermal correction to Energy 0.246344 Eh
Thermal correction to Enthalpy 0.247288 Eh
Thermal correction to Gibbs Free Energy 0.190051 Eh
Sum of electronic and zero-point Energies -535.362205 Eh
Sum of electronic and thermal Energies -535.348189 Eh
Sum of electronic and thermal Enthalpies -535.347245 Eh
Sum of electronic and thermal Free Energies -535.404481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4733 -0.6925 0.5608 1.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1794 -70.8235 -67.1031 -1.2808 1.7063 1.1987

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