GENERAL INFO

Title: 000053428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 4
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: -855.266637194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4468 -2.7107 0.5371 7.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7394 -82.9975 -105.0404 0.6459 -0.1086 -2.8755

JOB |

Energies

Energy Value Units
SCF Done: -855.266606507 Eh
Zero-point correction 0.193675 Eh
Thermal correction to Energy 0.207964 Eh
Thermal correction to Enthalpy 0.208909 Eh
Thermal correction to Gibbs Free Energy 0.152185 Eh
Sum of electronic and zero-point Energies -855.072932 Eh
Sum of electronic and thermal Energies -855.058642 Eh
Sum of electronic and thermal Enthalpies -855.057698 Eh
Sum of electronic and thermal Free Energies -855.114421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4329 -2.8017 -0.0019 7.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1665 -82.6276 -105.4239 -0.3124 0.0146 0.0081

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