GENERAL INFO

Title: 000275413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O6
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: -1217.80575744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1170 3.5924 -2.5771 4.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7287 -147.5210 -141.1107 -23.7945 0.3359 -1.0490

JOB |

Energies

Energy Value Units
SCF Done: -1217.80569671 Eh
Zero-point correction 0.328480 Eh
Thermal correction to Energy 0.351922 Eh
Thermal correction to Enthalpy 0.352867 Eh
Thermal correction to Gibbs Free Energy 0.273091 Eh
Sum of electronic and zero-point Energies -1217.477217 Eh
Sum of electronic and thermal Energies -1217.453774 Eh
Sum of electronic and thermal Enthalpies -1217.452830 Eh
Sum of electronic and thermal Free Energies -1217.532605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2251 -1.1625 3.8064 4.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1305 -150.8640 -148.6451 14.4966 -9.3339 9.2243

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