GENERAL INFO

Title: 000015558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1221.47734447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3025 4.2372 4.7937 6.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2557 -148.7169 -149.2230 6.3113 -1.3667 -7.0692

JOB |

Energies

Energy Value Units
SCF Done: -1221.47731081 Eh
Zero-point correction 0.394048 Eh
Thermal correction to Energy 0.420073 Eh
Thermal correction to Enthalpy 0.421017 Eh
Thermal correction to Gibbs Free Energy 0.335064 Eh
Sum of electronic and zero-point Energies -1221.083263 Eh
Sum of electronic and thermal Energies -1221.057238 Eh
Sum of electronic and thermal Enthalpies -1221.056294 Eh
Sum of electronic and thermal Free Energies -1221.142247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3318 -4.5133 4.5261 6.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8588 -149.5844 -149.8442 5.4312 0.9538 7.5254

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