GENERAL INFO

Title: 000216308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O
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: -730.452370928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0733 3.4446 1.6222 4.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5170 -106.9079 -104.6833 5.5979 3.7325 -7.8124

JOB |

Energies

Energy Value Units
SCF Done: -730.452374169 Eh
Zero-point correction 0.333497 Eh
Thermal correction to Energy 0.352880 Eh
Thermal correction to Enthalpy 0.353824 Eh
Thermal correction to Gibbs Free Energy 0.286402 Eh
Sum of electronic and zero-point Energies -730.118877 Eh
Sum of electronic and thermal Energies -730.099494 Eh
Sum of electronic and thermal Enthalpies -730.098550 Eh
Sum of electronic and thermal Free Energies -730.165972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3612 2.5586 -2.5831 4.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0503 -100.6948 -110.3386 -3.0661 3.5258 6.4230

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