GENERAL INFO

Title: 000141576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 O 1
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: -921.036082157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4960 4.4562 -0.3518 4.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5737 -74.8541 -80.4169 -5.6105 0.4253 -0.6636

JOB |

Energies

Energy Value Units
SCF Done: -921.036084753 Eh
Zero-point correction 0.158090 Eh
Thermal correction to Energy 0.169782 Eh
Thermal correction to Enthalpy 0.170726 Eh
Thermal correction to Gibbs Free Energy 0.118719 Eh
Sum of electronic and zero-point Energies -920.877995 Eh
Sum of electronic and thermal Energies -920.866303 Eh
Sum of electronic and thermal Enthalpies -920.865359 Eh
Sum of electronic and thermal Free Energies -920.917366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0769 4.4967 0.0071 4.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5257 -74.6070 -80.4858 -7.5034 -0.0404 -0.0034

Report data Creative Commons License
This HTML file Creative Commons License