GENERAL INFO

Title: 000226318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146751
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: -891.401836156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1620 -3.9524 1.0425 4.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1273 -104.2199 -97.8640 -5.2142 2.2348 -4.3861

JOB |

Energies

Energy Value Units
SCF Done: -891.401820668 Eh
Zero-point correction 0.180895 Eh
Thermal correction to Energy 0.196913 Eh
Thermal correction to Enthalpy 0.197857 Eh
Thermal correction to Gibbs Free Energy 0.135670 Eh
Sum of electronic and zero-point Energies -891.220926 Eh
Sum of electronic and thermal Energies -891.204908 Eh
Sum of electronic and thermal Enthalpies -891.203964 Eh
Sum of electronic and thermal Free Energies -891.266151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2388 3.9864 0.8875 4.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0118 -105.3946 -98.3820 -5.1925 -2.5371 4.0765

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