GENERAL INFO

Title: 000012941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1115.10923459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2313 -0.0799 -1.7198 1.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2541 -149.4600 -158.4234 0.6862 1.3566 7.1586

JOB |

Energies

Energy Value Units
SCF Done: -1115.10923283 Eh
Zero-point correction 0.496031 Eh
Thermal correction to Energy 0.521223 Eh
Thermal correction to Enthalpy 0.522167 Eh
Thermal correction to Gibbs Free Energy 0.439529 Eh
Sum of electronic and zero-point Energies -1114.613202 Eh
Sum of electronic and thermal Energies -1114.588010 Eh
Sum of electronic and thermal Enthalpies -1114.587066 Eh
Sum of electronic and thermal Free Energies -1114.669703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2313 0.1167 -1.7178 1.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2625 -149.1641 -158.7524 0.6968 -1.3347 -6.8515

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