GENERAL INFO

Title: 000229142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO6
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: -891.380513543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3368 4.1292 1.5425 5.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7067 -105.6908 -100.9671 -2.5443 -4.5103 0.0991

JOB |

Energies

Energy Value Units
SCF Done: -891.380493271 Eh
Zero-point correction 0.181439 Eh
Thermal correction to Energy 0.197183 Eh
Thermal correction to Enthalpy 0.198127 Eh
Thermal correction to Gibbs Free Energy 0.136085 Eh
Sum of electronic and zero-point Energies -891.199054 Eh
Sum of electronic and thermal Energies -891.183310 Eh
Sum of electronic and thermal Enthalpies -891.182366 Eh
Sum of electronic and thermal Free Energies -891.244408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3529 -4.2213 -1.2266 5.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4396 -106.1571 -100.6286 2.5450 4.7808 0.5619

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