GENERAL INFO

Title: 000184249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 2 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: -1499.38704690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8456 -3.7477 -1.1152 4.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3088 -111.9965 -112.2594 -5.5504 0.3254 -5.6533

JOB |

Energies

Energy Value Units
SCF Done: -1499.38701723 Eh
Zero-point correction 0.255076 Eh
Thermal correction to Energy 0.272369 Eh
Thermal correction to Enthalpy 0.273313 Eh
Thermal correction to Gibbs Free Energy 0.207985 Eh
Sum of electronic and zero-point Energies -1499.131941 Eh
Sum of electronic and thermal Energies -1499.114648 Eh
Sum of electronic and thermal Enthalpies -1499.113704 Eh
Sum of electronic and thermal Free Energies -1499.179033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9392 -3.8024 -0.5371 4.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9773 -115.2172 -108.1163 6.1214 2.6632 2.9409

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