GENERAL INFO

Title: 000252247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO5
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: -1085.03450921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0746 -3.9252 -1.8078 6.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8782 -127.5240 -137.7037 -6.3755 -7.8365 -8.7780

JOB |

Energies

Energy Value Units
SCF Done: -1085.03450960 Eh
Zero-point correction 0.261140 Eh
Thermal correction to Energy 0.281263 Eh
Thermal correction to Enthalpy 0.282207 Eh
Thermal correction to Gibbs Free Energy 0.208964 Eh
Sum of electronic and zero-point Energies -1084.773370 Eh
Sum of electronic and thermal Energies -1084.753247 Eh
Sum of electronic and thermal Enthalpies -1084.752302 Eh
Sum of electronic and thermal Free Energies -1084.825545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8411 4.5094 -0.8116 6.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1902 -132.0473 -133.8908 -9.4390 5.0763 9.7884

Report data Creative Commons License
This HTML file Creative Commons License