GENERAL INFO

Title: 000269994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO4
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: -588.983143414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4332 0.3819 0.4022 2.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9241 -71.0280 -65.3656 -1.1203 -0.9905 -2.0997

JOB |

Energies

Energy Value Units
SCF Done: -588.983144466 Eh
Zero-point correction 0.150707 Eh
Thermal correction to Energy 0.162753 Eh
Thermal correction to Enthalpy 0.163698 Eh
Thermal correction to Gibbs Free Energy 0.111654 Eh
Sum of electronic and zero-point Energies -588.832437 Eh
Sum of electronic and thermal Energies -588.820391 Eh
Sum of electronic and thermal Enthalpies -588.819447 Eh
Sum of electronic and thermal Free Energies -588.871491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4332 -0.3553 0.4271 2.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0972 -70.7820 -65.6501 -1.0784 1.1765 2.3879

Report data Creative Commons License
This HTML file Creative Commons License