GENERAL INFO

Title: 000286173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22Cl3NO
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: -1941.46614332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6107 2.8370 1.8607 3.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4408 -120.9800 -121.7160 8.7676 1.8238 -2.8409

JOB |

Energies

Energy Value Units
SCF Done: -1941.46614433 Eh
Zero-point correction 0.315688 Eh
Thermal correction to Energy 0.336320 Eh
Thermal correction to Enthalpy 0.337264 Eh
Thermal correction to Gibbs Free Energy 0.263830 Eh
Sum of electronic and zero-point Energies -1941.150456 Eh
Sum of electronic and thermal Energies -1941.129824 Eh
Sum of electronic and thermal Enthalpies -1941.128880 Eh
Sum of electronic and thermal Free Energies -1941.202314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1688 3.0555 -1.0865 3.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0507 -117.5818 -119.9811 -7.7065 -0.5343 0.5618

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