GENERAL INFO

Title: 000051745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 2 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: -1574.29901939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2572 0.9781 0.1536 1.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3087 -124.9284 -120.3231 5.5940 0.2419 -6.6436

JOB |

Energies

Energy Value Units
SCF Done: -1574.29903737 Eh
Zero-point correction 0.244257 Eh
Thermal correction to Energy 0.262337 Eh
Thermal correction to Enthalpy 0.263281 Eh
Thermal correction to Gibbs Free Energy 0.193292 Eh
Sum of electronic and zero-point Energies -1574.054780 Eh
Sum of electronic and thermal Energies -1574.036700 Eh
Sum of electronic and thermal Enthalpies -1574.035756 Eh
Sum of electronic and thermal Free Energies -1574.105745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3134 0.8699 0.4372 1.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1906 -128.2765 -116.0727 -7.9152 -1.0710 0.0323

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