GENERAL INFO

Title: 000273878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO4
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: -893.424465315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1002 -1.2998 -0.1148 6.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4828 -110.1598 -109.4016 -13.9290 -15.1668 1.5598

JOB |

Energies

Energy Value Units
SCF Done: -893.424471115 Eh
Zero-point correction 0.199013 Eh
Thermal correction to Energy 0.214451 Eh
Thermal correction to Enthalpy 0.215395 Eh
Thermal correction to Gibbs Free Energy 0.153761 Eh
Sum of electronic and zero-point Energies -893.225458 Eh
Sum of electronic and thermal Energies -893.210020 Eh
Sum of electronic and thermal Enthalpies -893.209076 Eh
Sum of electronic and thermal Free Energies -893.270710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0673 1.3807 0.4471 6.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2452 -111.4056 -108.4800 9.0185 18.4661 0.6480

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