GENERAL INFO

Title: 000180651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 3 N 1 O 1
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: -2053.29533462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3662 -0.9433 -2.4874 3.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9445 -126.6461 -140.1588 -0.8321 -3.0466 -0.4435

JOB |

Energies

Energy Value Units
SCF Done: -2053.29536317 Eh
Zero-point correction 0.289246 Eh
Thermal correction to Energy 0.310818 Eh
Thermal correction to Enthalpy 0.311762 Eh
Thermal correction to Gibbs Free Energy 0.235921 Eh
Sum of electronic and zero-point Energies -2053.006117 Eh
Sum of electronic and thermal Energies -2052.984545 Eh
Sum of electronic and thermal Enthalpies -2052.983601 Eh
Sum of electronic and thermal Free Energies -2053.059442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5176 -0.8373 -2.3742 3.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2202 -126.5985 -140.2860 0.2100 -2.0087 -0.7341

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