GENERAL INFO

Title: 000289363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11ClN2O4
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: -1523.40867189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5032 0.0351 0.3616 5.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0745 -147.2214 -148.5396 -9.1844 8.0416 -1.1110

JOB |

Energies

Energy Value Units
SCF Done: -1523.40876714 Eh
Zero-point correction 0.245823 Eh
Thermal correction to Energy 0.265618 Eh
Thermal correction to Enthalpy 0.266562 Eh
Thermal correction to Gibbs Free Energy 0.195176 Eh
Sum of electronic and zero-point Energies -1523.162944 Eh
Sum of electronic and thermal Energies -1523.143149 Eh
Sum of electronic and thermal Enthalpies -1523.142205 Eh
Sum of electronic and thermal Free Energies -1523.213591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5125 -0.1614 -0.0051 5.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5755 -146.4353 -149.0180 -12.0337 0.0641 0.0113

Report data Creative Commons License
This HTML file Creative Commons License