GENERAL INFO

Title: 000264003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2O
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: -578.223066454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6571 -3.3667 -1.6461 4.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1081 -92.5720 -82.0500 -10.1365 -7.9973 -7.2513

JOB |

Energies

Energy Value Units
SCF Done: -578.223088168 Eh
Zero-point correction 0.311578 Eh
Thermal correction to Energy 0.328170 Eh
Thermal correction to Enthalpy 0.329114 Eh
Thermal correction to Gibbs Free Energy 0.267198 Eh
Sum of electronic and zero-point Energies -577.911510 Eh
Sum of electronic and thermal Energies -577.894918 Eh
Sum of electronic and thermal Enthalpies -577.893974 Eh
Sum of electronic and thermal Free Energies -577.955890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1089 -4.3515 0.9673 4.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2145 -101.3360 -79.3387 6.0055 -3.5368 5.7907

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