GENERAL INFO

Title: 000154443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 1 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: -1303.02591755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0174 0.4176 -0.6423 0.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0039 -117.0208 -137.8418 11.2615 -2.6158 -2.5207

JOB |

Energies

Energy Value Units
SCF Done: -1303.02598387 Eh
Zero-point correction 0.256413 Eh
Thermal correction to Energy 0.273551 Eh
Thermal correction to Enthalpy 0.274496 Eh
Thermal correction to Gibbs Free Energy 0.211462 Eh
Sum of electronic and zero-point Energies -1302.769571 Eh
Sum of electronic and thermal Energies -1302.752433 Eh
Sum of electronic and thermal Enthalpies -1302.751488 Eh
Sum of electronic and thermal Free Energies -1302.814522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0082 -0.4321 0.6333 0.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5932 -115.1214 -137.9491 -11.6858 1.9869 -2.2721

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