GENERAL INFO

Title: 000088729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 1 O 3
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: -740.901955072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5429 -1.1704 -0.0015 5.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5001 -85.1131 -94.0037 11.8070 0.0064 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -740.901960584 Eh
Zero-point correction 0.162485 Eh
Thermal correction to Energy 0.173897 Eh
Thermal correction to Enthalpy 0.174841 Eh
Thermal correction to Gibbs Free Energy 0.124445 Eh
Sum of electronic and zero-point Energies -740.739476 Eh
Sum of electronic and thermal Energies -740.728064 Eh
Sum of electronic and thermal Enthalpies -740.727119 Eh
Sum of electronic and thermal Free Energies -740.777516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5513 1.1301 0.0015 5.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8959 -84.9112 -94.0038 -11.5311 -0.0068 -0.0017

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