GENERAL INFO

Title: 000055598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 N 2 O 3
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: -1116.18292423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2537 -1.9420 2.6828 4.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0555 -145.3993 -157.4658 -5.0072 -4.8501 -4.0329

JOB |

Energies

Energy Value Units
SCF Done: -1116.18290554 Eh
Zero-point correction 0.508117 Eh
Thermal correction to Energy 0.537518 Eh
Thermal correction to Enthalpy 0.538463 Eh
Thermal correction to Gibbs Free Energy 0.443547 Eh
Sum of electronic and zero-point Energies -1115.674788 Eh
Sum of electronic and thermal Energies -1115.645387 Eh
Sum of electronic and thermal Enthalpies -1115.644443 Eh
Sum of electronic and thermal Free Energies -1115.739358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3727 2.4563 2.0946 4.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7317 -143.2621 -160.0846 -2.9761 5.8874 0.6003

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