GENERAL INFO

Title: 000268961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO4
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: -856.579328353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2978 4.6067 -0.9739 4.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7596 -112.4339 -110.4562 7.6546 5.2973 7.1683

JOB |

Energies

Energy Value Units
SCF Done: -856.579272746 Eh
Zero-point correction 0.215319 Eh
Thermal correction to Energy 0.231120 Eh
Thermal correction to Enthalpy 0.232064 Eh
Thermal correction to Gibbs Free Energy 0.169962 Eh
Sum of electronic and zero-point Energies -856.363954 Eh
Sum of electronic and thermal Energies -856.348153 Eh
Sum of electronic and thermal Enthalpies -856.347209 Eh
Sum of electronic and thermal Free Energies -856.409311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1109 4.3010 -0.9496 4.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8110 -108.7806 -110.0597 12.7578 4.4921 8.1318

Report data Creative Commons License
This HTML file Creative Commons License