GENERAL INFO

Title: 000211610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126048
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: -807.719210647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1059 1.4719 -3.3972 4.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5317 -112.8587 -121.9842 2.4232 0.8495 3.7250

JOB |

Energies

Energy Value Units
SCF Done: -807.719193489 Eh
Zero-point correction 0.369587 Eh
Thermal correction to Energy 0.389247 Eh
Thermal correction to Enthalpy 0.390192 Eh
Thermal correction to Gibbs Free Energy 0.318813 Eh
Sum of electronic and zero-point Energies -807.349606 Eh
Sum of electronic and thermal Energies -807.329946 Eh
Sum of electronic and thermal Enthalpies -807.329002 Eh
Sum of electronic and thermal Free Energies -807.400381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0452 3.0600 2.1437 4.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2792 -121.0395 -112.0508 -2.5218 3.5057 -5.3326

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