GENERAL INFO

Title: 000258657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O8
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: -1371.82923159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6241 5.3335 0.8250 5.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1541 -150.4528 -165.2493 30.9517 18.8226 -6.2346

JOB |

Energies

Energy Value Units
SCF Done: -1371.82912757 Eh
Zero-point correction 0.406200 Eh
Thermal correction to Energy 0.432842 Eh
Thermal correction to Enthalpy 0.433786 Eh
Thermal correction to Gibbs Free Energy 0.346121 Eh
Sum of electronic and zero-point Energies -1371.422927 Eh
Sum of electronic and thermal Energies -1371.396286 Eh
Sum of electronic and thermal Enthalpies -1371.395341 Eh
Sum of electronic and thermal Free Energies -1371.483006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2849 4.9998 -1.2461 5.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5156 -164.6881 -157.9245 33.3149 5.0106 -8.6391

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