GENERAL INFO

Title: 000227611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143054
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: -667.506642529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0943 -1.9732 6.8866 7.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6077 -79.9193 -79.1463 2.1024 2.3871 1.5967

JOB |

Energies

Energy Value Units
SCF Done: -667.506641690 Eh
Zero-point correction 0.205553 Eh
Thermal correction to Energy 0.221021 Eh
Thermal correction to Enthalpy 0.221965 Eh
Thermal correction to Gibbs Free Energy 0.159210 Eh
Sum of electronic and zero-point Energies -667.301089 Eh
Sum of electronic and thermal Energies -667.285621 Eh
Sum of electronic and thermal Enthalpies -667.284677 Eh
Sum of electronic and thermal Free Energies -667.347432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1879 1.3744 7.0154 7.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6175 -79.5780 -80.0332 2.3517 -1.9483 -1.7275

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