GENERAL INFO

Title: 000279853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO5
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: -855.520359519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7580 -1.5858 -1.0984 6.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5717 -96.7963 -93.4283 15.7012 9.5693 -7.3772

JOB |

Energies

Energy Value Units
SCF Done: -855.520354305 Eh
Zero-point correction 0.206198 Eh
Thermal correction to Energy 0.222060 Eh
Thermal correction to Enthalpy 0.223004 Eh
Thermal correction to Gibbs Free Energy 0.160944 Eh
Sum of electronic and zero-point Energies -855.314156 Eh
Sum of electronic and thermal Energies -855.298294 Eh
Sum of electronic and thermal Enthalpies -855.297350 Eh
Sum of electronic and thermal Free Energies -855.359411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9269 -0.2914 -1.2896 6.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4666 -89.3689 -96.4402 9.3912 13.8130 -4.7716

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