GENERAL INFO

Title: 000291105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17Cl3
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: -1808.70023552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9160 1.3836 -0.0041 3.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1971 -105.6501 -105.8415 -2.6675 -0.6880 -0.0626

JOB |

Energies

Energy Value Units
SCF Done: -1808.70003670 Eh
Zero-point correction 0.258704 Eh
Thermal correction to Energy 0.272715 Eh
Thermal correction to Enthalpy 0.273659 Eh
Thermal correction to Gibbs Free Energy 0.218016 Eh
Sum of electronic and zero-point Energies -1808.441333 Eh
Sum of electronic and thermal Energies -1808.427322 Eh
Sum of electronic and thermal Enthalpies -1808.426378 Eh
Sum of electronic and thermal Free Energies -1808.482021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9779 1.2304 -0.1798 3.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0234 -105.1409 -105.8152 -1.1551 -0.2319 0.0530

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