GENERAL INFO

Title: 000272508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171186
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: -667.452046483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0028 -0.2453 0.0048 1.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5138 -66.4224 -76.3606 -3.6755 -5.2087 -0.1401

JOB |

Energies

Energy Value Units
SCF Done: -667.452065559 Eh
Zero-point correction 0.205868 Eh
Thermal correction to Energy 0.221281 Eh
Thermal correction to Enthalpy 0.222225 Eh
Thermal correction to Gibbs Free Energy 0.162795 Eh
Sum of electronic and zero-point Energies -667.246197 Eh
Sum of electronic and thermal Energies -667.230785 Eh
Sum of electronic and thermal Enthalpies -667.229841 Eh
Sum of electronic and thermal Free Energies -667.289271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9865 -0.2722 -0.1379 1.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0479 -66.4388 -78.0039 2.9147 -4.8587 -1.2870

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