GENERAL INFO

Title: 000126831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1293.09936706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1305 0.3079 2.1120 3.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2455 -166.1322 -139.3075 -22.8144 18.7744 -3.0123

JOB |

Energies

Energy Value Units
SCF Done: -1293.09935161 Eh
Zero-point correction 0.335469 Eh
Thermal correction to Energy 0.358868 Eh
Thermal correction to Enthalpy 0.359812 Eh
Thermal correction to Gibbs Free Energy 0.280301 Eh
Sum of electronic and zero-point Energies -1292.763883 Eh
Sum of electronic and thermal Energies -1292.740484 Eh
Sum of electronic and thermal Enthalpies -1292.739540 Eh
Sum of electronic and thermal Free Energies -1292.819050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1473 -0.7048 1.9953 3.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6299 -166.7303 -139.1538 -18.1152 -22.6189 -3.3315

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