GENERAL INFO

Title: 000147581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 4
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: -817.293932543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2548 8.5836 -0.2791 9.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2154 -97.2168 -98.2998 -22.1979 3.1105 0.3027

JOB |

Energies

Energy Value Units
SCF Done: -817.293931205 Eh
Zero-point correction 0.187412 Eh
Thermal correction to Energy 0.200928 Eh
Thermal correction to Enthalpy 0.201873 Eh
Thermal correction to Gibbs Free Energy 0.146232 Eh
Sum of electronic and zero-point Energies -817.106520 Eh
Sum of electronic and thermal Energies -817.093003 Eh
Sum of electronic and thermal Enthalpies -817.092059 Eh
Sum of electronic and thermal Free Energies -817.147699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1598 8.6237 0.4340 9.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5915 -97.7246 -98.4639 22.0377 3.2737 -1.1001

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