GENERAL INFO

Title: 000051893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -1037.72859127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0235 -2.2371 -2.1356 3.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3221 -151.1413 -138.4427 -2.4307 8.3036 2.1389

JOB |

Energies

Energy Value Units
SCF Done: -1037.72854104 Eh
Zero-point correction 0.455848 Eh
Thermal correction to Energy 0.482185 Eh
Thermal correction to Enthalpy 0.483129 Eh
Thermal correction to Gibbs Free Energy 0.393929 Eh
Sum of electronic and zero-point Energies -1037.272693 Eh
Sum of electronic and thermal Energies -1037.246356 Eh
Sum of electronic and thermal Enthalpies -1037.245412 Eh
Sum of electronic and thermal Free Energies -1037.334612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0163 2.1906 -2.1830 3.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1185 -151.5541 -139.4812 -0.6308 -7.5950 -2.3482

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