GENERAL INFO

Title: 000001941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 1 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: -1309.26603330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2215 8.1658 -1.7011 9.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9257 -141.9757 -152.5244 -1.1738 4.6905 5.3287

JOB |

Energies

Energy Value Units
SCF Done: -1309.26605044 Eh
Zero-point correction 0.253646 Eh
Thermal correction to Energy 0.275837 Eh
Thermal correction to Enthalpy 0.276781 Eh
Thermal correction to Gibbs Free Energy 0.202302 Eh
Sum of electronic and zero-point Energies -1309.012405 Eh
Sum of electronic and thermal Energies -1308.990213 Eh
Sum of electronic and thermal Enthalpies -1308.989269 Eh
Sum of electronic and thermal Free Energies -1309.063749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9474 8.3860 1.2218 9.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4930 -141.0094 -152.7535 2.3393 2.3507 -5.2763

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