GENERAL INFO

Title: 000027897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 3 O 2
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: -1994.64588166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2037 1.0405 -1.5094 2.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7673 -114.2101 -125.9450 4.7753 -1.2875 -1.1927

JOB |

Energies

Energy Value Units
SCF Done: -1994.64587968 Eh
Zero-point correction 0.221409 Eh
Thermal correction to Energy 0.239954 Eh
Thermal correction to Enthalpy 0.240898 Eh
Thermal correction to Gibbs Free Energy 0.170747 Eh
Sum of electronic and zero-point Energies -1994.424471 Eh
Sum of electronic and thermal Energies -1994.405925 Eh
Sum of electronic and thermal Enthalpies -1994.404981 Eh
Sum of electronic and thermal Free Energies -1994.475133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1792 -1.0914 -1.5092 2.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9402 -113.6591 -125.8270 5.2529 2.1038 1.6309

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