GENERAL INFO

Title: 000138078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -742.090308714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0602 -1.5401 -0.4910 7.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1814 -81.5066 -94.7940 10.0903 3.2025 2.0878

JOB |

Energies

Energy Value Units
SCF Done: -742.090308622 Eh
Zero-point correction 0.183166 Eh
Thermal correction to Energy 0.196114 Eh
Thermal correction to Enthalpy 0.197058 Eh
Thermal correction to Gibbs Free Energy 0.142752 Eh
Sum of electronic and zero-point Energies -741.907143 Eh
Sum of electronic and thermal Energies -741.894194 Eh
Sum of electronic and thermal Enthalpies -741.893250 Eh
Sum of electronic and thermal Free Energies -741.947557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0674 1.5126 -0.4727 7.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8132 -81.5909 -94.8275 10.2415 -3.1779 -1.9812

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