GENERAL INFO

Title: 000288113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO5
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: -893.571237648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6610 -0.2815 -1.2128 2.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3926 -118.5741 -102.7863 12.9821 -4.9365 -2.9356

JOB |

Energies

Energy Value Units
SCF Done: -893.571220369 Eh
Zero-point correction 0.208848 Eh
Thermal correction to Energy 0.226324 Eh
Thermal correction to Enthalpy 0.227268 Eh
Thermal correction to Gibbs Free Energy 0.162082 Eh
Sum of electronic and zero-point Energies -893.362372 Eh
Sum of electronic and thermal Energies -893.344897 Eh
Sum of electronic and thermal Enthalpies -893.343952 Eh
Sum of electronic and thermal Free Energies -893.409139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6469 -0.3879 1.2027 2.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9690 -119.4657 -102.7700 -11.6491 -6.3293 0.4638

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