GENERAL INFO

Title: 000149617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83001
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: -573.610447876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.7960 -0.0855 0.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1791 -86.6275 -72.1828 3.1547 1.6049 -3.3912

JOB |

Energies

Energy Value Units
SCF Done: -573.610434627 Eh
Zero-point correction 0.235811 Eh
Thermal correction to Energy 0.250586 Eh
Thermal correction to Enthalpy 0.251530 Eh
Thermal correction to Gibbs Free Energy 0.192365 Eh
Sum of electronic and zero-point Energies -573.374624 Eh
Sum of electronic and thermal Energies -573.359849 Eh
Sum of electronic and thermal Enthalpies -573.358904 Eh
Sum of electronic and thermal Free Energies -573.418070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0110 -0.7981 0.0622 0.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0743 -86.5781 -72.4006 -2.7196 -1.6211 -3.8160

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