GENERAL INFO

Title: 000050809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 2
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: -844.849304277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2795 2.6059 2.2789 4.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5932 -113.6499 -117.6980 -16.5484 -9.4147 0.2889

JOB |

Energies

Energy Value Units
SCF Done: -844.849306171 Eh
Zero-point correction 0.367007 Eh
Thermal correction to Energy 0.388585 Eh
Thermal correction to Enthalpy 0.389529 Eh
Thermal correction to Gibbs Free Energy 0.313877 Eh
Sum of electronic and zero-point Energies -844.482299 Eh
Sum of electronic and thermal Energies -844.460721 Eh
Sum of electronic and thermal Enthalpies -844.459777 Eh
Sum of electronic and thermal Free Energies -844.535429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3429 2.4356 -2.3730 4.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7489 -114.0006 -118.1240 16.1457 -10.1794 -0.0959

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