GENERAL INFO

Title: 000231688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O6
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: -1222.59357531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4074 0.3165 0.3225 5.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3131 -135.8160 -148.0337 4.9907 3.0725 0.0670

JOB |

Energies

Energy Value Units
SCF Done: -1222.59347990 Eh
Zero-point correction 0.414557 Eh
Thermal correction to Energy 0.442534 Eh
Thermal correction to Enthalpy 0.443479 Eh
Thermal correction to Gibbs Free Energy 0.351409 Eh
Sum of electronic and zero-point Energies -1222.178923 Eh
Sum of electronic and thermal Energies -1222.150946 Eh
Sum of electronic and thermal Enthalpies -1222.150001 Eh
Sum of electronic and thermal Free Energies -1222.242071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2920 0.8460 -0.8493 5.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4291 -138.6583 -146.4197 0.5006 8.7266 -5.5633

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