GENERAL INFO

Title: 000288618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183999
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: -742.135601891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3709 4.3807 -0.1172 4.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7762 -92.1593 -92.5687 -6.2702 -0.4517 0.0423

JOB |

Energies

Energy Value Units
SCF Done: -742.135597974 Eh
Zero-point correction 0.184468 Eh
Thermal correction to Energy 0.197223 Eh
Thermal correction to Enthalpy 0.198167 Eh
Thermal correction to Gibbs Free Energy 0.144042 Eh
Sum of electronic and zero-point Energies -741.951130 Eh
Sum of electronic and thermal Energies -741.938375 Eh
Sum of electronic and thermal Enthalpies -741.937431 Eh
Sum of electronic and thermal Free Energies -741.991556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3660 -4.1532 1.4060 4.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9900 -92.3759 -92.6243 -5.7006 3.3382 0.1513

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