GENERAL INFO

Title: 000259090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2O2
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: -653.304401351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4627 -1.9443 1.9545 3.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6419 -91.2044 -92.0870 -9.2470 -10.6448 -2.3974

JOB |

Energies

Energy Value Units
SCF Done: -653.304487361 Eh
Zero-point correction 0.318398 Eh
Thermal correction to Energy 0.334601 Eh
Thermal correction to Enthalpy 0.335546 Eh
Thermal correction to Gibbs Free Energy 0.274790 Eh
Sum of electronic and zero-point Energies -652.986089 Eh
Sum of electronic and thermal Energies -652.969886 Eh
Sum of electronic and thermal Enthalpies -652.968942 Eh
Sum of electronic and thermal Free Energies -653.029697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5235 -2.2431 -1.5450 3.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7578 -87.0785 -91.0741 -6.3019 -5.8313 -10.5384

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