GENERAL INFO

Title: 000242704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15Cl3O2
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: -1881.66165193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8697 0.2494 -0.0109 3.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9958 -111.2821 -103.5797 -2.2883 0.0446 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1881.66163410 Eh
Zero-point correction 0.226158 Eh
Thermal correction to Energy 0.244051 Eh
Thermal correction to Enthalpy 0.244995 Eh
Thermal correction to Gibbs Free Energy 0.175546 Eh
Sum of electronic and zero-point Energies -1881.435477 Eh
Sum of electronic and thermal Energies -1881.417583 Eh
Sum of electronic and thermal Enthalpies -1881.416639 Eh
Sum of electronic and thermal Free Energies -1881.486088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8606 -0.3634 -0.0011 3.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0671 -111.5231 -103.5796 -2.6665 0.0008 -0.0010

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