GENERAL INFO

Title: 000231283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O2
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: -612.948288630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8105 -0.9606 6.8940 7.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0141 -80.9142 -82.0781 0.0825 23.3724 0.3573

JOB |

Energies

Energy Value Units
SCF Done: -612.948220788 Eh
Zero-point correction 0.266192 Eh
Thermal correction to Energy 0.281310 Eh
Thermal correction to Enthalpy 0.282254 Eh
Thermal correction to Gibbs Free Energy 0.222304 Eh
Sum of electronic and zero-point Energies -612.682029 Eh
Sum of electronic and thermal Energies -612.666911 Eh
Sum of electronic and thermal Enthalpies -612.665967 Eh
Sum of electronic and thermal Free Energies -612.725917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7668 -5.3218 -4.4937 7.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0816 -78.9735 -83.5078 -20.2434 -12.6087 -1.0295

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