GENERAL INFO

Title: 000242645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145899
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: -819.723445282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2421 -5.5026 -1.1328 6.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9633 -93.3313 -98.6059 -22.5703 -3.2473 2.9355

JOB |

Energies

Energy Value Units
SCF Done: -819.723463929 Eh
Zero-point correction 0.230463 Eh
Thermal correction to Energy 0.247408 Eh
Thermal correction to Enthalpy 0.248352 Eh
Thermal correction to Gibbs Free Energy 0.183667 Eh
Sum of electronic and zero-point Energies -819.493001 Eh
Sum of electronic and thermal Energies -819.476056 Eh
Sum of electronic and thermal Enthalpies -819.475112 Eh
Sum of electronic and thermal Free Energies -819.539797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4023 5.5447 -0.2707 6.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2586 -94.9186 -99.4052 -22.6329 -0.3742 -1.6510

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