GENERAL INFO

Title: 000196740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 N 2 O 6
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: -1225.10220350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8823 -2.9594 0.4649 6.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8194 -141.2074 -152.2588 1.4548 6.5706 -8.5994

JOB |

Energies

Energy Value Units
SCF Done: -1225.10219791 Eh
Zero-point correction 0.462958 Eh
Thermal correction to Energy 0.491421 Eh
Thermal correction to Enthalpy 0.492365 Eh
Thermal correction to Gibbs Free Energy 0.401828 Eh
Sum of electronic and zero-point Energies -1224.639239 Eh
Sum of electronic and thermal Energies -1224.610777 Eh
Sum of electronic and thermal Enthalpies -1224.609833 Eh
Sum of electronic and thermal Free Energies -1224.700369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7901 -5.4047 0.0168 6.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5636 -136.1624 -153.7025 -1.3957 5.9779 8.2394

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