GENERAL INFO

Title: 000021736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 6
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: -968.740445950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6949 -3.2318 0.9158 12.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2586 -101.7620 -106.8079 7.3216 -4.7971 2.0084

JOB |

Energies

Energy Value Units
SCF Done: -968.740486836 Eh
Zero-point correction 0.214770 Eh
Thermal correction to Energy 0.233004 Eh
Thermal correction to Enthalpy 0.233948 Eh
Thermal correction to Gibbs Free Energy 0.166344 Eh
Sum of electronic and zero-point Energies -968.525717 Eh
Sum of electronic and thermal Energies -968.507483 Eh
Sum of electronic and thermal Enthalpies -968.506539 Eh
Sum of electronic and thermal Free Energies -968.574143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8799 -2.2072 1.4350 12.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3141 -100.4670 -107.5093 4.3665 -7.4676 0.3283

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