GENERAL INFO

Title: 000282996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO5
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: -894.884851869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2758 1.6919 0.2565 4.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1977 -121.9069 -104.9416 -1.1383 -0.1831 -2.2233

JOB |

Energies

Energy Value Units
SCF Done: -894.884880861 Eh
Zero-point correction 0.232425 Eh
Thermal correction to Energy 0.251463 Eh
Thermal correction to Enthalpy 0.252408 Eh
Thermal correction to Gibbs Free Energy 0.181317 Eh
Sum of electronic and zero-point Energies -894.652456 Eh
Sum of electronic and thermal Energies -894.633417 Eh
Sum of electronic and thermal Enthalpies -894.632473 Eh
Sum of electronic and thermal Free Energies -894.703564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3450 1.5273 0.0278 4.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1596 -121.9312 -104.6546 0.5475 -0.0289 -0.0897

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