GENERAL INFO

Title: 000089347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 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: -1186.47208994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9689 5.4562 0.0017 6.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1724 -116.7751 -104.5365 6.3330 -0.0052 0.0189

JOB |

Energies

Energy Value Units
SCF Done: -1186.47210419 Eh
Zero-point correction 0.192932 Eh
Thermal correction to Energy 0.206468 Eh
Thermal correction to Enthalpy 0.207412 Eh
Thermal correction to Gibbs Free Energy 0.151171 Eh
Sum of electronic and zero-point Energies -1186.279172 Eh
Sum of electronic and thermal Energies -1186.265636 Eh
Sum of electronic and thermal Enthalpies -1186.264692 Eh
Sum of electronic and thermal Free Energies -1186.320934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1431 -5.3252 0.0053 6.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9346 -116.7460 -104.5367 -8.5472 0.0148 0.0360

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