GENERAL INFO

Title: 000250384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl3
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: -1919.27181733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1588 3.4897 -2.0399 4.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4028 -128.1835 -112.1511 1.9663 -0.8706 0.8901

JOB |

Energies

Energy Value Units
SCF Done: -1919.27184480 Eh
Zero-point correction 0.205880 Eh
Thermal correction to Energy 0.221423 Eh
Thermal correction to Enthalpy 0.222367 Eh
Thermal correction to Gibbs Free Energy 0.160218 Eh
Sum of electronic and zero-point Energies -1919.065964 Eh
Sum of electronic and thermal Energies -1919.050422 Eh
Sum of electronic and thermal Enthalpies -1919.049478 Eh
Sum of electronic and thermal Free Energies -1919.111627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3000 -3.4033 -2.1661 4.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4331 -125.1126 -111.4462 1.1365 0.6451 0.0375

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