GENERAL INFO

Title: 000102998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 6
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: -1217.93920593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7780 -2.2079 -2.6769 3.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8706 -142.9576 -145.4576 10.7307 -7.5804 -15.6801

JOB |

Energies

Energy Value Units
SCF Done: -1217.93921849 Eh
Zero-point correction 0.329869 Eh
Thermal correction to Energy 0.351594 Eh
Thermal correction to Enthalpy 0.352538 Eh
Thermal correction to Gibbs Free Energy 0.275124 Eh
Sum of electronic and zero-point Energies -1217.609349 Eh
Sum of electronic and thermal Energies -1217.587625 Eh
Sum of electronic and thermal Enthalpies -1217.586681 Eh
Sum of electronic and thermal Free Energies -1217.664095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7417 2.2370 2.6629 3.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0279 -143.6766 -145.5448 -9.7305 7.4036 -15.2301

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