GENERAL INFO

Title: 000102569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81939
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: -1216.69208427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5336 0.6664 1.1395 4.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4084 -148.2788 -139.9192 20.5835 3.0992 -3.3300

JOB |

Energies

Energy Value Units
SCF Done: -1216.69206650 Eh
Zero-point correction 0.306457 Eh
Thermal correction to Energy 0.329639 Eh
Thermal correction to Enthalpy 0.330583 Eh
Thermal correction to Gibbs Free Energy 0.247907 Eh
Sum of electronic and zero-point Energies -1216.385610 Eh
Sum of electronic and thermal Energies -1216.362428 Eh
Sum of electronic and thermal Enthalpies -1216.361484 Eh
Sum of electronic and thermal Free Energies -1216.444159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5471 -0.6955 1.0661 4.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5286 -146.5989 -140.6537 19.6163 -6.2511 4.1759

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