GENERAL INFO

Title: 000040651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1190.14039359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2629 2.2900 -0.0517 2.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5224 -152.0430 -160.5285 -0.2427 -8.0678 -0.4036

JOB |

Energies

Energy Value Units
SCF Done: -1190.14032953 Eh
Zero-point correction 0.492207 Eh
Thermal correction to Energy 0.519374 Eh
Thermal correction to Enthalpy 0.520318 Eh
Thermal correction to Gibbs Free Energy 0.434123 Eh
Sum of electronic and zero-point Energies -1189.648123 Eh
Sum of electronic and thermal Energies -1189.620956 Eh
Sum of electronic and thermal Enthalpies -1189.620012 Eh
Sum of electronic and thermal Free Energies -1189.706207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0962 2.3706 -0.1442 2.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5037 -152.0936 -160.6777 -0.4937 -7.9060 -0.9830

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