GENERAL INFO

Title: 000266554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165815
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: -856.565191712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5145 -3.6796 -1.3145 4.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5092 -99.6997 -106.6120 -3.2094 1.7088 -0.5185

JOB |

Energies

Energy Value Units
SCF Done: -856.565204307 Eh
Zero-point correction 0.216226 Eh
Thermal correction to Energy 0.230851 Eh
Thermal correction to Enthalpy 0.231795 Eh
Thermal correction to Gibbs Free Energy 0.171728 Eh
Sum of electronic and zero-point Energies -856.348978 Eh
Sum of electronic and thermal Energies -856.334354 Eh
Sum of electronic and thermal Enthalpies -856.333410 Eh
Sum of electronic and thermal Free Energies -856.393477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7331 3.7573 -0.0286 4.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6487 -100.7600 -105.6671 -3.5344 -1.4731 3.6173

Report data Creative Commons License
This HTML file Creative Commons License