GENERAL INFO

Title: 000223283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32N2O3
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: -1114.99109160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5674 3.2066 0.7953 3.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0240 -134.5844 -150.8927 1.5698 0.7765 1.7900

JOB |

Energies

Energy Value Units
SCF Done: -1114.99104471 Eh
Zero-point correction 0.492245 Eh
Thermal correction to Energy 0.516813 Eh
Thermal correction to Enthalpy 0.517758 Eh
Thermal correction to Gibbs Free Energy 0.437848 Eh
Sum of electronic and zero-point Energies -1114.498800 Eh
Sum of electronic and thermal Energies -1114.474231 Eh
Sum of electronic and thermal Enthalpies -1114.473287 Eh
Sum of electronic and thermal Free Energies -1114.553196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9892 -1.6443 1.3162 3.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1639 -139.6890 -150.0157 4.2714 -3.0993 -2.8722

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