GENERAL INFO

Title: 000127679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 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: -1043.69497118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6912 3.5442 -2.1419 4.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5138 -126.2619 -132.3148 1.7578 -1.1760 -5.9410

JOB |

Energies

Energy Value Units
SCF Done: -1043.69499528 Eh
Zero-point correction 0.205829 Eh
Thermal correction to Energy 0.223400 Eh
Thermal correction to Enthalpy 0.224344 Eh
Thermal correction to Gibbs Free Energy 0.157388 Eh
Sum of electronic and zero-point Energies -1043.489166 Eh
Sum of electronic and thermal Energies -1043.471595 Eh
Sum of electronic and thermal Enthalpies -1043.470651 Eh
Sum of electronic and thermal Free Energies -1043.537608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6473 -4.1685 0.0482 4.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9902 -122.4809 -135.9609 3.2468 0.3805 0.1675

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