GENERAL INFO

Title: 000115602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93800
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: -575.819311825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1149 3.0983 0.0191 4.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9055 -79.5511 -81.1625 -8.3399 -3.3161 -0.4646

JOB |

Energies

Energy Value Units
SCF Done: -575.819291898 Eh
Zero-point correction 0.271204 Eh
Thermal correction to Energy 0.284229 Eh
Thermal correction to Enthalpy 0.285173 Eh
Thermal correction to Gibbs Free Energy 0.231824 Eh
Sum of electronic and zero-point Energies -575.548088 Eh
Sum of electronic and thermal Energies -575.535063 Eh
Sum of electronic and thermal Enthalpies -575.534119 Eh
Sum of electronic and thermal Free Energies -575.587468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0503 -3.1446 0.3364 4.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9062 -80.0336 -80.8516 8.6622 2.6659 -0.1469

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