GENERAL INFO

Title: 000013780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 1
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: -575.758617357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5889 -2.6137 3.4005 4.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0465 -80.4157 -83.0028 6.7256 -6.9534 1.9277

JOB |

Energies

Energy Value Units
SCF Done: -575.758589920 Eh
Zero-point correction 0.266076 Eh
Thermal correction to Energy 0.281337 Eh
Thermal correction to Enthalpy 0.282281 Eh
Thermal correction to Gibbs Free Energy 0.221463 Eh
Sum of electronic and zero-point Energies -575.492514 Eh
Sum of electronic and thermal Energies -575.477253 Eh
Sum of electronic and thermal Enthalpies -575.476309 Eh
Sum of electronic and thermal Free Energies -575.537127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5889 -2.8943 -3.1648 4.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1699 -80.7566 -82.9325 -7.5851 -6.7845 -2.2291

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