GENERAL INFO

Title: 000125567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 9
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: -1390.48238044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9734 -2.9251 -0.4845 3.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6561 -131.4504 -173.4178 1.8627 15.7234 9.5242

JOB |

Energies

Energy Value Units
SCF Done: -1390.48233086 Eh
Zero-point correction 0.366077 Eh
Thermal correction to Energy 0.395112 Eh
Thermal correction to Enthalpy 0.396056 Eh
Thermal correction to Gibbs Free Energy 0.297802 Eh
Sum of electronic and zero-point Energies -1390.116253 Eh
Sum of electronic and thermal Energies -1390.087219 Eh
Sum of electronic and thermal Enthalpies -1390.086274 Eh
Sum of electronic and thermal Free Energies -1390.184528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6075 3.0543 -0.2049 3.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8056 -130.9246 -173.5551 5.1628 -17.0621 -3.9811

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