GENERAL INFO

Title: 000242064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClO2
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: -1187.67300503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0527 -1.3138 1.5344 2.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8540 -119.3190 -110.0755 -16.0815 -10.5422 1.2759

JOB |

Energies

Energy Value Units
SCF Done: -1187.67301010 Eh
Zero-point correction 0.216721 Eh
Thermal correction to Energy 0.231275 Eh
Thermal correction to Enthalpy 0.232219 Eh
Thermal correction to Gibbs Free Energy 0.173161 Eh
Sum of electronic and zero-point Energies -1187.456289 Eh
Sum of electronic and thermal Energies -1187.441735 Eh
Sum of electronic and thermal Enthalpies -1187.440791 Eh
Sum of electronic and thermal Free Energies -1187.499849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0922 -0.3346 -1.9907 2.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4731 -111.3164 -113.5666 20.5247 0.3371 -5.0307

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