GENERAL INFO

Title: 000194932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 6 O 4
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: -1331.60192320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1687 0.9977 0.0744 3.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7493 -157.0374 -176.5653 28.8687 -18.6242 12.4028

JOB |

Energies

Energy Value Units
SCF Done: -1331.60182382 Eh
Zero-point correction 0.483271 Eh
Thermal correction to Energy 0.512154 Eh
Thermal correction to Enthalpy 0.513098 Eh
Thermal correction to Gibbs Free Energy 0.418346 Eh
Sum of electronic and zero-point Energies -1331.118553 Eh
Sum of electronic and thermal Energies -1331.089670 Eh
Sum of electronic and thermal Enthalpies -1331.088726 Eh
Sum of electronic and thermal Free Energies -1331.183478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1512 1.0495 -0.0509 3.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3283 -154.6383 -179.3503 26.6997 -21.8942 9.7039

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