GENERAL INFO

Title: 000081495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -844.928862281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2471 -1.5117 1.3458 3.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3380 -53.2789 -68.8133 1.3525 6.3214 2.2861

JOB |

Energies

Energy Value Units
SCF Done: -844.928830019 Eh
Zero-point correction 0.149050 Eh
Thermal correction to Energy 0.158750 Eh
Thermal correction to Enthalpy 0.159694 Eh
Thermal correction to Gibbs Free Energy 0.112981 Eh
Sum of electronic and zero-point Energies -844.779780 Eh
Sum of electronic and thermal Energies -844.770080 Eh
Sum of electronic and thermal Enthalpies -844.769136 Eh
Sum of electronic and thermal Free Energies -844.815849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5638 0.9070 1.0575 3.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8649 -54.4234 -67.5843 4.0299 -5.9667 -1.4980

Report data Creative Commons License
This HTML file Creative Commons License