GENERAL INFO

Title: 000059156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37882
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: -855.268595581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6938 -1.1437 0.4728 8.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9205 -83.5142 -105.0824 -4.1176 0.4362 -2.5731

JOB |

Energies

Energy Value Units
SCF Done: -855.268580705 Eh
Zero-point correction 0.193528 Eh
Thermal correction to Energy 0.207795 Eh
Thermal correction to Enthalpy 0.208739 Eh
Thermal correction to Gibbs Free Energy 0.152016 Eh
Sum of electronic and zero-point Energies -855.075053 Eh
Sum of electronic and thermal Energies -855.060786 Eh
Sum of electronic and thermal Enthalpies -855.059842 Eh
Sum of electronic and thermal Free Energies -855.116564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7784 0.2387 0.0064 8.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0448 -84.5901 -105.4126 8.2916 0.0049 0.0210

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