GENERAL INFO

Title: 000232337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139256
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: -819.744000261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9785 1.9210 0.7268 4.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0002 -110.1288 -101.9341 -20.8858 4.0366 -2.4547

JOB |

Energies

Energy Value Units
SCF Done: -819.743992627 Eh
Zero-point correction 0.230399 Eh
Thermal correction to Energy 0.246576 Eh
Thermal correction to Enthalpy 0.247520 Eh
Thermal correction to Gibbs Free Energy 0.183526 Eh
Sum of electronic and zero-point Energies -819.513593 Eh
Sum of electronic and thermal Energies -819.497417 Eh
Sum of electronic and thermal Enthalpies -819.496473 Eh
Sum of electronic and thermal Free Energies -819.560466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9795 1.9431 -0.6588 4.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8627 -109.8549 -101.7299 21.2358 4.4494 2.5733

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