GENERAL INFO

Title: 000116430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93564
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1190.80717583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7174 3.5741 1.5285 7.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
240.1812 -133.3567 -140.5667 -6.9666 -22.5770 -4.6521

JOB |

Energies

Energy Value Units
SCF Done: -1190.80717548 Eh
Zero-point correction 0.518808 Eh
Thermal correction to Energy 0.548884 Eh
Thermal correction to Enthalpy 0.549828 Eh
Thermal correction to Gibbs Free Energy 0.453762 Eh
Sum of electronic and zero-point Energies -1190.288367 Eh
Sum of electronic and thermal Energies -1190.258292 Eh
Sum of electronic and thermal Enthalpies -1190.257348 Eh
Sum of electronic and thermal Free Energies -1190.353414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8720 0.7685 1.8492 6.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
230.7648 -133.6909 -133.0776 -20.6381 -57.3089 -2.3556

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