GENERAL INFO

Title: 000054223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 2 O 3
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: -1687.68052445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3531 -0.4666 -2.4507 3.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7730 -113.1739 -124.1290 -19.0762 0.1705 0.1974

JOB |

Energies

Energy Value Units
SCF Done: -1687.68056748 Eh
Zero-point correction 0.268895 Eh
Thermal correction to Energy 0.288175 Eh
Thermal correction to Enthalpy 0.289119 Eh
Thermal correction to Gibbs Free Energy 0.217289 Eh
Sum of electronic and zero-point Energies -1687.411672 Eh
Sum of electronic and thermal Energies -1687.392393 Eh
Sum of electronic and thermal Enthalpies -1687.391448 Eh
Sum of electronic and thermal Free Energies -1687.463278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4608 -1.1582 2.0887 3.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2447 -118.1248 -125.0223 21.3728 6.9838 -1.5892

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