GENERAL INFO

Title: 000111561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -884.180987082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2218 3.2420 -0.1314 3.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6873 -72.1566 -75.2080 5.6064 -0.5598 -0.7782

JOB |

Energies

Energy Value Units
SCF Done: -884.180984584 Eh
Zero-point correction 0.175556 Eh
Thermal correction to Energy 0.187167 Eh
Thermal correction to Enthalpy 0.188111 Eh
Thermal correction to Gibbs Free Energy 0.137170 Eh
Sum of electronic and zero-point Energies -884.005429 Eh
Sum of electronic and thermal Energies -883.993817 Eh
Sum of electronic and thermal Enthalpies -883.992873 Eh
Sum of electronic and thermal Free Energies -884.043815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1817 -3.2471 0.0022 3.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5091 -70.0980 -75.2747 5.1167 0.0053 0.0059

Report data Creative Commons License
This HTML file Creative Commons License