GENERAL INFO

Title: 000095343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 O 1
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: -1074.46347525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2066 -4.7215 2.1045 5.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7106 -107.8561 -93.9589 3.7938 0.5809 0.1779

JOB |

Energies

Energy Value Units
SCF Done: -1074.46345345 Eh
Zero-point correction 0.206056 Eh
Thermal correction to Energy 0.219722 Eh
Thermal correction to Enthalpy 0.220666 Eh
Thermal correction to Gibbs Free Energy 0.162890 Eh
Sum of electronic and zero-point Energies -1074.257398 Eh
Sum of electronic and thermal Energies -1074.243731 Eh
Sum of electronic and thermal Enthalpies -1074.242787 Eh
Sum of electronic and thermal Free Energies -1074.300563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5766 -4.9046 -1.2786 5.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8865 -105.0077 -94.3495 -4.1751 1.3311 2.2570

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