GENERAL INFO

Title: 000289796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183099
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: -742.054833126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4602 0.3036 2.3279 3.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7889 -98.3570 -91.4161 -2.1109 -0.6272 -3.6438

JOB |

Energies

Energy Value Units
SCF Done: -742.054833461 Eh
Zero-point correction 0.179393 Eh
Thermal correction to Energy 0.193842 Eh
Thermal correction to Enthalpy 0.194786 Eh
Thermal correction to Gibbs Free Energy 0.137190 Eh
Sum of electronic and zero-point Energies -741.875440 Eh
Sum of electronic and thermal Energies -741.860991 Eh
Sum of electronic and thermal Enthalpies -741.860047 Eh
Sum of electronic and thermal Free Energies -741.917643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4525 0.0280 2.3557 3.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3456 -97.4416 -92.4889 -2.2559 -0.6654 -4.3878

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