GENERAL INFO

Title: 000110670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 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: -573.594097742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7477 -5.5563 -2.0722 5.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8180 -78.3115 -75.3165 -8.4938 6.4692 -2.3389

JOB |

Energies

Energy Value Units
SCF Done: -573.594084447 Eh
Zero-point correction 0.235086 Eh
Thermal correction to Energy 0.250038 Eh
Thermal correction to Enthalpy 0.250982 Eh
Thermal correction to Gibbs Free Energy 0.191288 Eh
Sum of electronic and zero-point Energies -573.358999 Eh
Sum of electronic and thermal Energies -573.344046 Eh
Sum of electronic and thermal Enthalpies -573.343102 Eh
Sum of electronic and thermal Free Energies -573.402797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0948 5.7367 1.2702 5.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0880 -78.5165 -74.2219 7.5083 -7.5352 -2.1754

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