GENERAL INFO

Title: 000247340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16Cl2O
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: -1461.31750466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4985 -4.6672 0.0359 5.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8641 -112.6213 -106.2462 -0.7664 0.1841 0.2168

JOB |

Energies

Energy Value Units
SCF Done: -1461.31751901 Eh
Zero-point correction 0.248804 Eh
Thermal correction to Energy 0.265111 Eh
Thermal correction to Enthalpy 0.266055 Eh
Thermal correction to Gibbs Free Energy 0.205216 Eh
Sum of electronic and zero-point Energies -1461.068715 Eh
Sum of electronic and thermal Energies -1461.052408 Eh
Sum of electronic and thermal Enthalpies -1461.051464 Eh
Sum of electronic and thermal Free Energies -1461.112303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3158 3.0644 0.0019 5.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5280 -107.1242 -106.2443 -6.1780 -0.0045 -0.0034

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