GENERAL INFO

Title: 000010627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 O 7
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: -1360.28179810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8011 -0.5676 -2.7312 2.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6387 -139.7589 -171.4478 -11.8772 -8.9313 4.0894

JOB |

Energies

Energy Value Units
SCF Done: -1360.28169087 Eh
Zero-point correction 0.483160 Eh
Thermal correction to Energy 0.515421 Eh
Thermal correction to Enthalpy 0.516365 Eh
Thermal correction to Gibbs Free Energy 0.416421 Eh
Sum of electronic and zero-point Energies -1359.798531 Eh
Sum of electronic and thermal Energies -1359.766270 Eh
Sum of electronic and thermal Enthalpies -1359.765326 Eh
Sum of electronic and thermal Free Energies -1359.865270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7249 0.2026 -2.8033 2.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1582 -136.2903 -172.6520 1.2619 7.0753 -7.4779

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