GENERAL INFO

Title: 000192669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 O 7
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: -1295.47414627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0578 2.6030 -0.7772 2.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2175 -146.2230 -147.4370 -5.5999 2.4311 7.2081

JOB |

Energies

Energy Value Units
SCF Done: -1295.47416082 Eh
Zero-point correction 0.380932 Eh
Thermal correction to Energy 0.405846 Eh
Thermal correction to Enthalpy 0.406790 Eh
Thermal correction to Gibbs Free Energy 0.326027 Eh
Sum of electronic and zero-point Energies -1295.093229 Eh
Sum of electronic and thermal Energies -1295.068315 Eh
Sum of electronic and thermal Enthalpies -1295.067371 Eh
Sum of electronic and thermal Free Energies -1295.148134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2979 -2.2189 1.5401 2.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7424 -141.8754 -151.4297 -1.8055 -3.6913 4.9920

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