GENERAL INFO

Title: 000147363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78085
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: -742.090541400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9012 2.3348 -1.6164 7.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0168 -79.2767 -94.5981 -3.5076 5.4064 0.1162

JOB |

Energies

Energy Value Units
SCF Done: -742.090543401 Eh
Zero-point correction 0.184020 Eh
Thermal correction to Energy 0.196517 Eh
Thermal correction to Enthalpy 0.197462 Eh
Thermal correction to Gibbs Free Energy 0.144426 Eh
Sum of electronic and zero-point Energies -741.906523 Eh
Sum of electronic and thermal Energies -741.894026 Eh
Sum of electronic and thermal Enthalpies -741.893082 Eh
Sum of electronic and thermal Free Energies -741.946117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8813 -2.3776 -1.6385 7.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3612 -79.3881 -94.4762 -3.4564 -5.1888 -0.5001

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