GENERAL INFO

Title: 000231498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O
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: -498.555707241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1575 3.5761 2.3462 4.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5365 -67.6247 -68.0902 -13.2421 -4.1565 -0.4039

JOB |

Energies

Energy Value Units
SCF Done: -498.555687884 Eh
Zero-point correction 0.237952 Eh
Thermal correction to Energy 0.249818 Eh
Thermal correction to Enthalpy 0.250762 Eh
Thermal correction to Gibbs Free Energy 0.199234 Eh
Sum of electronic and zero-point Energies -498.317736 Eh
Sum of electronic and thermal Energies -498.305870 Eh
Sum of electronic and thermal Enthalpies -498.304925 Eh
Sum of electronic and thermal Free Energies -498.356454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1091 3.7219 2.1103 4.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2725 -68.1018 -68.1737 -13.4821 -3.2545 -0.7131

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