GENERAL INFO

Title: 000065394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -1684.13685047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8929 1.4855 -2.5718 3.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3053 -111.5665 -125.1721 2.2168 7.0593 -4.9767

JOB |

Energies

Energy Value Units
SCF Done: -1684.13686735 Eh
Zero-point correction 0.203219 Eh
Thermal correction to Energy 0.220615 Eh
Thermal correction to Enthalpy 0.221559 Eh
Thermal correction to Gibbs Free Energy 0.153719 Eh
Sum of electronic and zero-point Energies -1683.933648 Eh
Sum of electronic and thermal Energies -1683.916252 Eh
Sum of electronic and thermal Enthalpies -1683.915308 Eh
Sum of electronic and thermal Free Energies -1683.983148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0039 -2.3308 -1.7814 3.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8601 -109.2117 -126.0697 -3.2042 -7.9765 -1.8272

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