GENERAL INFO

Title: 000274835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO2
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: -666.931741089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0698 -1.6104 0.2427 7.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9519 -74.8699 -90.7077 -4.9024 0.6986 -1.9135

JOB |

Energies

Energy Value Units
SCF Done: -666.931699994 Eh
Zero-point correction 0.179324 Eh
Thermal correction to Energy 0.191314 Eh
Thermal correction to Enthalpy 0.192258 Eh
Thermal correction to Gibbs Free Energy 0.139052 Eh
Sum of electronic and zero-point Energies -666.752376 Eh
Sum of electronic and thermal Energies -666.740386 Eh
Sum of electronic and thermal Enthalpies -666.739442 Eh
Sum of electronic and thermal Free Energies -666.792648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9267 2.1579 -0.0344 7.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2114 -75.5323 -90.9312 -6.9743 -0.0049 0.2292

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