GENERAL INFO

Title: 000035405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24495
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: -2148.02836671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4244 -4.3082 -2.5695 5.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6300 -148.7354 -131.3972 -6.4195 7.7160 6.6628

JOB |

Energies

Energy Value Units
SCF Done: -2148.02833463 Eh
Zero-point correction 0.267870 Eh
Thermal correction to Energy 0.288770 Eh
Thermal correction to Enthalpy 0.289714 Eh
Thermal correction to Gibbs Free Energy 0.216558 Eh
Sum of electronic and zero-point Energies -2147.760465 Eh
Sum of electronic and thermal Energies -2147.739565 Eh
Sum of electronic and thermal Enthalpies -2147.738621 Eh
Sum of electronic and thermal Free Energies -2147.811777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2475 -4.3753 2.1552 5.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4891 -140.0542 -133.4558 7.5861 9.6916 -7.4598

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