GENERAL INFO

Title: 000296010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO4
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: -703.180111958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0814 -2.1548 0.1777 2.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9035 -73.2347 -80.1697 -0.5423 0.0979 -0.7848

JOB |

Energies

Energy Value Units
SCF Done: -703.180092413 Eh
Zero-point correction 0.167854 Eh
Thermal correction to Energy 0.181407 Eh
Thermal correction to Enthalpy 0.182351 Eh
Thermal correction to Gibbs Free Energy 0.126717 Eh
Sum of electronic and zero-point Energies -703.012239 Eh
Sum of electronic and thermal Energies -702.998685 Eh
Sum of electronic and thermal Enthalpies -702.997741 Eh
Sum of electronic and thermal Free Energies -703.053375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.1634 -0.0073 2.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9276 -73.2080 -80.2508 0.0017 0.0290 -0.0070

Report data Creative Commons License
This HTML file Creative Commons License