GENERAL INFO

Title: 000287639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O10
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: -1519.58449103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1972 -1.2914 0.7172 5.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2172 -154.3069 -196.5349 11.2773 -14.1002 -1.1526

JOB |

Energies

Energy Value Units
SCF Done: -1519.58445920 Eh
Zero-point correction 0.364768 Eh
Thermal correction to Energy 0.393752 Eh
Thermal correction to Enthalpy 0.394696 Eh
Thermal correction to Gibbs Free Energy 0.299990 Eh
Sum of electronic and zero-point Energies -1519.219692 Eh
Sum of electronic and thermal Energies -1519.190707 Eh
Sum of electronic and thermal Enthalpies -1519.189763 Eh
Sum of electronic and thermal Free Energies -1519.284469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3695 -0.6056 0.0767 5.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0818 -174.0015 -167.4065 6.4157 -13.8254 19.7762

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