GENERAL INFO

Title: 000282511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO4
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: -667.416237982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4806 -0.9268 -1.3575 2.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0372 -65.3393 -84.7850 -3.4015 0.3344 -5.9550

JOB |

Energies

Energy Value Units
SCF Done: -667.416244471 Eh
Zero-point correction 0.205501 Eh
Thermal correction to Energy 0.220479 Eh
Thermal correction to Enthalpy 0.221423 Eh
Thermal correction to Gibbs Free Energy 0.161631 Eh
Sum of electronic and zero-point Energies -667.210744 Eh
Sum of electronic and thermal Energies -667.195766 Eh
Sum of electronic and thermal Enthalpies -667.194822 Eh
Sum of electronic and thermal Free Energies -667.254613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5548 -0.9958 -1.2185 2.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0932 -65.8732 -83.9958 -3.5149 -0.4446 -6.9001

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