GENERAL INFO

Title: 000135943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 7
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: -1043.90262755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3900 0.9881 -0.0449 3.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2220 -128.7335 -116.2110 2.5928 8.6645 1.2953

JOB |

Energies

Energy Value Units
SCF Done: -1043.90258601 Eh
Zero-point correction 0.220154 Eh
Thermal correction to Energy 0.238842 Eh
Thermal correction to Enthalpy 0.239786 Eh
Thermal correction to Gibbs Free Energy 0.170764 Eh
Sum of electronic and zero-point Energies -1043.682432 Eh
Sum of electronic and thermal Energies -1043.663744 Eh
Sum of electronic and thermal Enthalpies -1043.662800 Eh
Sum of electronic and thermal Free Energies -1043.731822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4245 -0.8620 0.0371 3.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2419 -128.9603 -115.9283 1.5917 -8.8144 -0.3978

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