GENERAL INFO

Title: 000126520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 7 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: -1496.86318948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5117 3.4964 4.3996 6.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8558 -182.6571 -180.2467 9.4664 13.8520 -10.5790

JOB |

Energies

Energy Value Units
SCF Done: -1496.86304381 Eh
Zero-point correction 0.455443 Eh
Thermal correction to Energy 0.486463 Eh
Thermal correction to Enthalpy 0.487408 Eh
Thermal correction to Gibbs Free Energy 0.392532 Eh
Sum of electronic and zero-point Energies -1496.407601 Eh
Sum of electronic and thermal Energies -1496.376580 Eh
Sum of electronic and thermal Enthalpies -1496.375636 Eh
Sum of electronic and thermal Free Energies -1496.470511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3138 4.3154 3.7302 6.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5714 -177.5961 -184.3360 -13.2985 -6.3638 -11.8846

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