GENERAL INFO

Title: 000130148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 1 N 1 O 3
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1203.43986895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4623 4.3780 1.9391 8.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9295 -138.9455 -110.8096 -7.9727 -6.4348 2.7109

JOB |

Energies

Energy Value Units
SCF Done: -1203.43981202 Eh
Zero-point correction 0.207042 Eh
Thermal correction to Energy 0.222338 Eh
Thermal correction to Enthalpy 0.223282 Eh
Thermal correction to Gibbs Free Energy 0.161760 Eh
Sum of electronic and zero-point Energies -1203.232770 Eh
Sum of electronic and thermal Energies -1203.217474 Eh
Sum of electronic and thermal Enthalpies -1203.216530 Eh
Sum of electronic and thermal Free Energies -1203.278052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6544 4.4553 2.9278 9.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4872 -140.6417 -111.2100 -11.0169 -9.4761 -2.3065

Report data Creative Commons License
This HTML file Creative Commons License