GENERAL INFO

Title: 000090029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -741.034459348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0673 -2.4989 0.0001 3.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9739 -86.0129 -93.5977 6.1241 -0.0041 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -741.034466554 Eh
Zero-point correction 0.163819 Eh
Thermal correction to Energy 0.175429 Eh
Thermal correction to Enthalpy 0.176373 Eh
Thermal correction to Gibbs Free Energy 0.126450 Eh
Sum of electronic and zero-point Energies -740.870648 Eh
Sum of electronic and thermal Energies -740.859038 Eh
Sum of electronic and thermal Enthalpies -740.858093 Eh
Sum of electronic and thermal Free Energies -740.908016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1091 2.4467 -0.0001 3.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2968 -85.5907 -93.5982 -5.8782 0.0043 0.0026

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