GENERAL INFO

Title: 000259607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31N3O4
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: -1244.35148181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8106 -1.3017 -3.0813 5.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7379 -153.7761 -173.2863 -5.3101 -11.2324 -6.9423

JOB |

Energies

Energy Value Units
SCF Done: -1244.35144421 Eh
Zero-point correction 0.488594 Eh
Thermal correction to Energy 0.518365 Eh
Thermal correction to Enthalpy 0.519309 Eh
Thermal correction to Gibbs Free Energy 0.423440 Eh
Sum of electronic and zero-point Energies -1243.862850 Eh
Sum of electronic and thermal Energies -1243.833079 Eh
Sum of electronic and thermal Enthalpies -1243.832135 Eh
Sum of electronic and thermal Free Energies -1243.928004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0416 1.6993 -2.4549 5.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4081 -157.3527 -166.2312 -6.7274 7.5864 9.3079

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