GENERAL INFO

Title: 000268979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO5
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: -893.646881166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6807 3.4961 -2.8300 7.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7085 -96.3701 -106.2687 -14.3098 -1.1663 4.2678

JOB |

Energies

Energy Value Units
SCF Done: -893.646851166 Eh
Zero-point correction 0.213730 Eh
Thermal correction to Energy 0.230305 Eh
Thermal correction to Enthalpy 0.231249 Eh
Thermal correction to Gibbs Free Energy 0.169173 Eh
Sum of electronic and zero-point Energies -893.433121 Eh
Sum of electronic and thermal Energies -893.416546 Eh
Sum of electronic and thermal Enthalpies -893.415602 Eh
Sum of electronic and thermal Free Energies -893.477678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3796 -2.3747 2.4831 7.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4765 -101.8458 -106.5774 11.7611 4.2743 4.9269

Report data Creative Commons License
This HTML file Creative Commons License