GENERAL INFO

Title: 000122994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 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: -1444.52878878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7680 1.8695 2.3433 8.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7019 -157.8937 -162.8257 25.9327 -24.5359 -4.8967

JOB |

Energies

Energy Value Units
SCF Done: -1444.52882138 Eh
Zero-point correction 0.361216 Eh
Thermal correction to Energy 0.389869 Eh
Thermal correction to Enthalpy 0.390813 Eh
Thermal correction to Gibbs Free Energy 0.296804 Eh
Sum of electronic and zero-point Energies -1444.167606 Eh
Sum of electronic and thermal Energies -1444.138952 Eh
Sum of electronic and thermal Enthalpies -1444.138008 Eh
Sum of electronic and thermal Free Energies -1444.232018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7043 2.0932 2.3638 8.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2234 -158.9819 -159.8650 22.5348 -24.9612 -6.4084

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