GENERAL INFO

Title: 000297413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20N2O2
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: -614.060174437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6707 -2.4162 -0.8726 3.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0979 -80.1786 -77.7620 0.7444 -2.2193 -2.7816

JOB |

Energies

Energy Value Units
SCF Done: -614.060201959 Eh
Zero-point correction 0.285953 Eh
Thermal correction to Energy 0.303296 Eh
Thermal correction to Enthalpy 0.304240 Eh
Thermal correction to Gibbs Free Energy 0.238638 Eh
Sum of electronic and zero-point Energies -613.774249 Eh
Sum of electronic and thermal Energies -613.756906 Eh
Sum of electronic and thermal Enthalpies -613.755962 Eh
Sum of electronic and thermal Free Energies -613.821564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8772 2.0655 -1.2638 3.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5161 -78.6409 -77.9741 1.3274 2.2532 2.8958

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