GENERAL INFO

Title: 000242646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO4
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: -819.724878104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8406 7.8269 2.4350 8.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8092 -100.7232 -99.5542 5.5755 0.0743 0.0223

JOB |

Energies

Energy Value Units
SCF Done: -819.724848866 Eh
Zero-point correction 0.230376 Eh
Thermal correction to Energy 0.247371 Eh
Thermal correction to Enthalpy 0.248316 Eh
Thermal correction to Gibbs Free Energy 0.183424 Eh
Sum of electronic and zero-point Energies -819.494473 Eh
Sum of electronic and thermal Energies -819.477477 Eh
Sum of electronic and thermal Enthalpies -819.476533 Eh
Sum of electronic and thermal Free Energies -819.541425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0751 -8.0826 -0.6881 8.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2600 -101.7215 -99.5008 -4.4842 0.9383 0.4004

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