GENERAL INFO

Title: 000090316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -959.186463088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7675 1.2931 -4.1203 4.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3308 -122.6144 -131.3466 -4.3801 1.5983 -1.3907

JOB |

Energies

Energy Value Units
SCF Done: -959.186468807 Eh
Zero-point correction 0.398143 Eh
Thermal correction to Energy 0.421489 Eh
Thermal correction to Enthalpy 0.422433 Eh
Thermal correction to Gibbs Free Energy 0.343001 Eh
Sum of electronic and zero-point Energies -958.788325 Eh
Sum of electronic and thermal Energies -958.764980 Eh
Sum of electronic and thermal Enthalpies -958.764036 Eh
Sum of electronic and thermal Free Energies -958.843468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7659 -1.7859 3.9325 4.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1716 -121.8759 -132.2942 4.9313 -1.4334 -0.6836

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