GENERAL INFO

Title: 000159640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1216.73004761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4596 -0.9648 -0.4237 2.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1928 -138.3449 -147.0742 20.8875 12.6529 1.5023

JOB |

Energies

Energy Value Units
SCF Done: -1216.73008669 Eh
Zero-point correction 0.306813 Eh
Thermal correction to Energy 0.329254 Eh
Thermal correction to Enthalpy 0.330199 Eh
Thermal correction to Gibbs Free Energy 0.254625 Eh
Sum of electronic and zero-point Energies -1216.423273 Eh
Sum of electronic and thermal Energies -1216.400832 Eh
Sum of electronic and thermal Enthalpies -1216.399888 Eh
Sum of electronic and thermal Free Energies -1216.475461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4959 0.7768 -0.5710 2.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1757 -134.5472 -149.0804 22.0422 -9.9775 0.0627

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