GENERAL INFO

Title: 000278374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO4
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: -817.348236737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7313 -2.9605 0.0979 3.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1269 -117.4541 -98.3868 -12.2665 -0.4965 0.7064

JOB |

Energies

Energy Value Units
SCF Done: -817.348225978 Eh
Zero-point correction 0.186688 Eh
Thermal correction to Energy 0.199991 Eh
Thermal correction to Enthalpy 0.200935 Eh
Thermal correction to Gibbs Free Energy 0.146344 Eh
Sum of electronic and zero-point Energies -817.161538 Eh
Sum of electronic and thermal Energies -817.148235 Eh
Sum of electronic and thermal Enthalpies -817.147291 Eh
Sum of electronic and thermal Free Energies -817.201882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7614 -2.9545 -0.0035 3.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4855 -117.6512 -98.3849 13.0491 0.0050 0.0028

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