GENERAL INFO

Title: 000133971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 N 4 O 6
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: -1373.69950615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9210 -6.4651 3.5652 7.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2310 -159.9228 -182.3978 12.9826 16.0743 -4.8208

JOB |

Energies

Energy Value Units
SCF Done: -1373.69952400 Eh
Zero-point correction 0.502821 Eh
Thermal correction to Energy 0.533732 Eh
Thermal correction to Enthalpy 0.534676 Eh
Thermal correction to Gibbs Free Energy 0.437121 Eh
Sum of electronic and zero-point Energies -1373.196703 Eh
Sum of electronic and thermal Energies -1373.165792 Eh
Sum of electronic and thermal Enthalpies -1373.164848 Eh
Sum of electronic and thermal Free Energies -1373.262403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0717 -6.6036 2.7303 7.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1151 -162.4131 -183.5087 5.6747 16.6835 -4.7532

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