GENERAL INFO

Title: 000069462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41711
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: -740.941054896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0690 0.0204 0.0001 6.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8512 -81.8897 -93.9210 -18.4110 -0.0012 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -740.941056327 Eh
Zero-point correction 0.160775 Eh
Thermal correction to Energy 0.172591 Eh
Thermal correction to Enthalpy 0.173535 Eh
Thermal correction to Gibbs Free Energy 0.122940 Eh
Sum of electronic and zero-point Energies -740.780281 Eh
Sum of electronic and thermal Energies -740.768465 Eh
Sum of electronic and thermal Enthalpies -740.767521 Eh
Sum of electronic and thermal Free Energies -740.818116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0686 0.0651 0.0001 6.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9951 -82.1577 -93.9209 -18.3798 -0.0016 0.0002

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