GENERAL INFO

Title: 000105212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 N 2 O 3
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: -1040.05271521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0113 8.7280 3.6186 9.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0754 -145.9060 -156.6074 46.1436 27.7715 -13.6737

JOB |

Energies

Energy Value Units
SCF Done: -1040.05262315 Eh
Zero-point correction 0.498491 Eh
Thermal correction to Energy 0.526609 Eh
Thermal correction to Enthalpy 0.527553 Eh
Thermal correction to Gibbs Free Energy 0.434092 Eh
Sum of electronic and zero-point Energies -1039.554133 Eh
Sum of electronic and thermal Energies -1039.526014 Eh
Sum of electronic and thermal Enthalpies -1039.525070 Eh
Sum of electronic and thermal Free Energies -1039.618531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1535 9.4359 0.4611 9.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3624 -158.4863 -146.7470 54.2958 10.4242 -13.9293

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