GENERAL INFO

Title: 000284255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO4
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: -1394.45286143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3799 4.5481 -2.0174 6.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5417 -135.2238 -131.5276 -15.4535 2.4755 2.0238

JOB |

Energies

Energy Value Units
SCF Done: -1394.45282692 Eh
Zero-point correction 0.261818 Eh
Thermal correction to Energy 0.281545 Eh
Thermal correction to Enthalpy 0.282490 Eh
Thermal correction to Gibbs Free Energy 0.209436 Eh
Sum of electronic and zero-point Energies -1394.191009 Eh
Sum of electronic and thermal Energies -1394.171281 Eh
Sum of electronic and thermal Enthalpies -1394.170337 Eh
Sum of electronic and thermal Free Energies -1394.243391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4906 -4.8183 0.7449 6.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9930 -136.5217 -130.9109 -16.3649 6.9090 1.2453

Report data Creative Commons License
This HTML file Creative Commons License