GENERAL INFO

Title: 000030580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -2148.05775571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4540 2.4115 -0.8320 2.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6204 -148.4026 -131.1431 2.9427 5.1367 -13.7517

JOB |

Energies

Energy Value Units
SCF Done: -2148.05778558 Eh
Zero-point correction 0.266694 Eh
Thermal correction to Energy 0.287906 Eh
Thermal correction to Enthalpy 0.288850 Eh
Thermal correction to Gibbs Free Energy 0.216126 Eh
Sum of electronic and zero-point Energies -2147.791092 Eh
Sum of electronic and thermal Energies -2147.769880 Eh
Sum of electronic and thermal Enthalpies -2147.768936 Eh
Sum of electronic and thermal Free Energies -2147.841659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6863 -2.0835 -1.3795 2.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6168 -151.9594 -126.6604 3.3143 -6.4143 8.2012

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