GENERAL INFO

Title: 000090095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 O 8
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: -1371.80442764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8751 -2.0696 -1.4310 3.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6789 -158.8385 -145.4755 13.7001 22.9800 15.4102

JOB |

Energies

Energy Value Units
SCF Done: -1371.80438828 Eh
Zero-point correction 0.401826 Eh
Thermal correction to Energy 0.432124 Eh
Thermal correction to Enthalpy 0.433068 Eh
Thermal correction to Gibbs Free Energy 0.332143 Eh
Sum of electronic and zero-point Energies -1371.402562 Eh
Sum of electronic and thermal Energies -1371.372264 Eh
Sum of electronic and thermal Enthalpies -1371.371320 Eh
Sum of electronic and thermal Free Energies -1371.472245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4522 1.5326 -1.2181 3.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8677 -149.0974 -145.4575 13.1966 -16.3997 -22.1238

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