GENERAL INFO

Title: 000048611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 N 2 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: -1191.35957438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -2.4520 0.0132 2.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8312 -156.9627 -164.8659 0.0808 19.8378 -0.0297

JOB |

Energies

Energy Value Units
SCF Done: -1191.35957555 Eh
Zero-point correction 0.521029 Eh
Thermal correction to Energy 0.548684 Eh
Thermal correction to Enthalpy 0.549628 Eh
Thermal correction to Gibbs Free Energy 0.455808 Eh
Sum of electronic and zero-point Energies -1190.838547 Eh
Sum of electronic and thermal Energies -1190.810892 Eh
Sum of electronic and thermal Enthalpies -1190.809947 Eh
Sum of electronic and thermal Free Energies -1190.903767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 2.4520 -0.0023 2.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7920 -156.7632 -164.9050 0.0019 -19.8122 0.0123

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