GENERAL INFO

Title: 000156962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2 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: -1687.43669155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2300 -4.7549 0.5051 4.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2737 -125.7974 -123.5611 0.1548 -5.0292 -5.6754

JOB |

Energies

Energy Value Units
SCF Done: -1687.43665000 Eh
Zero-point correction 0.254478 Eh
Thermal correction to Energy 0.273890 Eh
Thermal correction to Enthalpy 0.274834 Eh
Thermal correction to Gibbs Free Energy 0.204670 Eh
Sum of electronic and zero-point Energies -1687.182172 Eh
Sum of electronic and thermal Energies -1687.162760 Eh
Sum of electronic and thermal Enthalpies -1687.161816 Eh
Sum of electronic and thermal Free Energies -1687.231980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0723 -4.3951 1.8966 4.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2476 -125.8132 -121.8828 0.3060 -3.0460 -4.7300

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