GENERAL INFO

Title: 000211160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O2
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: -573.650384455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2443 1.6270 -0.3627 2.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6110 -64.7692 -73.3767 -15.8736 -0.4064 0.4989

JOB |

Energies

Energy Value Units
SCF Done: -573.650310187 Eh
Zero-point correction 0.239555 Eh
Thermal correction to Energy 0.252963 Eh
Thermal correction to Enthalpy 0.253908 Eh
Thermal correction to Gibbs Free Energy 0.199805 Eh
Sum of electronic and zero-point Energies -573.410755 Eh
Sum of electronic and thermal Energies -573.397347 Eh
Sum of electronic and thermal Enthalpies -573.396403 Eh
Sum of electronic and thermal Free Energies -573.450505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2497 1.5502 0.6030 2.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2673 -64.2385 -73.7151 15.3710 2.5656 -0.4721

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