GENERAL INFO

Title: 000205857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O
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: -807.699286489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7465 3.1455 0.2701 3.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3058 -127.2404 -116.8719 -20.2657 -6.5192 -2.2890

JOB |

Energies

Energy Value Units
SCF Done: -807.699238727 Eh
Zero-point correction 0.367191 Eh
Thermal correction to Energy 0.388255 Eh
Thermal correction to Enthalpy 0.389199 Eh
Thermal correction to Gibbs Free Energy 0.314488 Eh
Sum of electronic and zero-point Energies -807.332048 Eh
Sum of electronic and thermal Energies -807.310984 Eh
Sum of electronic and thermal Enthalpies -807.310040 Eh
Sum of electronic and thermal Free Energies -807.384750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6464 -2.7717 -1.6213 3.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8967 -124.6753 -121.1382 15.1028 14.5724 -6.4181

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