GENERAL INFO

Title: 000294206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO4
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: -706.727444688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6997 1.5586 1.3738 2.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3348 -90.6521 -81.6000 -2.9863 0.1043 2.2472

JOB |

Energies

Energy Value Units
SCF Done: -706.727451430 Eh
Zero-point correction 0.237880 Eh
Thermal correction to Energy 0.252714 Eh
Thermal correction to Enthalpy 0.253659 Eh
Thermal correction to Gibbs Free Energy 0.193653 Eh
Sum of electronic and zero-point Energies -706.489571 Eh
Sum of electronic and thermal Energies -706.474737 Eh
Sum of electronic and thermal Enthalpies -706.473793 Eh
Sum of electronic and thermal Free Energies -706.533799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6811 -1.4989 1.4477 2.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3566 -90.8686 -81.2421 -2.9426 0.1218 -1.9623

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