GENERAL INFO

Title: 000249436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO3
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: -742.112059051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9468 -4.2924 0.3448 5.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0698 -87.6321 -96.4867 -18.7725 1.4711 -0.2785

JOB |

Energies

Energy Value Units
SCF Done: -742.112065254 Eh
Zero-point correction 0.181817 Eh
Thermal correction to Energy 0.195379 Eh
Thermal correction to Enthalpy 0.196323 Eh
Thermal correction to Gibbs Free Energy 0.139329 Eh
Sum of electronic and zero-point Energies -741.930248 Eh
Sum of electronic and thermal Energies -741.916686 Eh
Sum of electronic and thermal Enthalpies -741.915742 Eh
Sum of electronic and thermal Free Energies -741.972736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9400 4.3122 0.0050 5.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2268 -87.8550 -96.4782 -18.4664 -0.0234 -0.0216

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