GENERAL INFO

Title: 000299892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O2
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: -882.844378704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9840 1.2853 -2.3736 4.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8484 -110.0205 -116.1691 -1.1752 -9.1511 -7.6210

JOB |

Energies

Energy Value Units
SCF Done: -882.844311743 Eh
Zero-point correction 0.370832 Eh
Thermal correction to Energy 0.393327 Eh
Thermal correction to Enthalpy 0.394272 Eh
Thermal correction to Gibbs Free Energy 0.318471 Eh
Sum of electronic and zero-point Energies -882.473480 Eh
Sum of electronic and thermal Energies -882.450984 Eh
Sum of electronic and thermal Enthalpies -882.450040 Eh
Sum of electronic and thermal Free Energies -882.525841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0473 -1.3838 -2.2340 4.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6717 -107.7855 -118.2170 1.1918 9.2313 5.5772

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