GENERAL INFO

Title: 000101291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82832
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: -1687.50277689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2336 -3.3543 1.8270 4.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6108 -127.4269 -122.7264 -9.0186 -0.7675 -1.7958

JOB |

Energies

Energy Value Units
SCF Done: -1687.50280109 Eh
Zero-point correction 0.255542 Eh
Thermal correction to Energy 0.274790 Eh
Thermal correction to Enthalpy 0.275735 Eh
Thermal correction to Gibbs Free Energy 0.203289 Eh
Sum of electronic and zero-point Energies -1687.247260 Eh
Sum of electronic and thermal Energies -1687.228011 Eh
Sum of electronic and thermal Enthalpies -1687.227066 Eh
Sum of electronic and thermal Free Energies -1687.299512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9256 3.5154 1.7014 4.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0934 -122.8789 -122.7783 5.4715 2.9659 1.4496

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