GENERAL INFO

Title: 000134702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 5 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: -1353.72050906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8811 1.2039 -1.4046 7.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1541 -180.1490 -181.5691 -7.4043 27.8879 9.1198

JOB |

Energies

Energy Value Units
SCF Done: -1353.72048444 Eh
Zero-point correction 0.498467 Eh
Thermal correction to Energy 0.530794 Eh
Thermal correction to Enthalpy 0.531738 Eh
Thermal correction to Gibbs Free Energy 0.429225 Eh
Sum of electronic and zero-point Energies -1353.222018 Eh
Sum of electronic and thermal Energies -1353.189690 Eh
Sum of electronic and thermal Enthalpies -1353.188746 Eh
Sum of electronic and thermal Free Energies -1353.291260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9646 1.1084 -1.0172 7.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2322 -180.3222 -178.1238 -9.2970 30.3474 7.8950

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