GENERAL INFO

Title: 000246099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO3
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: -1071.33857531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1182 3.7526 0.4904 3.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2600 -100.5611 -92.5145 1.2465 2.2340 6.2042

JOB |

Energies

Energy Value Units
SCF Done: -1071.33858919 Eh
Zero-point correction 0.167858 Eh
Thermal correction to Energy 0.181155 Eh
Thermal correction to Enthalpy 0.182099 Eh
Thermal correction to Gibbs Free Energy 0.125410 Eh
Sum of electronic and zero-point Energies -1071.170731 Eh
Sum of electronic and thermal Energies -1071.157434 Eh
Sum of electronic and thermal Enthalpies -1071.156490 Eh
Sum of electronic and thermal Free Energies -1071.213179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9417 -3.2663 1.6667 3.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9820 -101.6542 -87.9477 6.5791 -5.4318 -3.8363

Report data Creative Commons License
This HTML file Creative Commons License