GENERAL INFO

Title: 000103254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 9 N 3 O 8
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: -1607.67958312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9993 -5.4414 1.1788 12.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2950 -167.2482 -196.2469 15.4969 3.3263 -1.2441

JOB |

Energies

Energy Value Units
SCF Done: -1607.67957888 Eh
Zero-point correction 0.270126 Eh
Thermal correction to Energy 0.295882 Eh
Thermal correction to Enthalpy 0.296826 Eh
Thermal correction to Gibbs Free Energy 0.212201 Eh
Sum of electronic and zero-point Energies -1607.409453 Eh
Sum of electronic and thermal Energies -1607.383697 Eh
Sum of electronic and thermal Enthalpies -1607.382753 Eh
Sum of electronic and thermal Free Energies -1607.467378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9138 -5.6941 0.6693 12.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8787 -167.7401 -195.3269 14.1409 6.4618 4.0542

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