GENERAL INFO

Title: 000244249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14Cl2O
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: -1726.53145800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3446 3.2419 -1.2298 5.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9363 -141.5246 -133.3838 -9.0017 -4.6204 5.1014

JOB |

Energies

Energy Value Units
SCF Done: -1726.53151941 Eh
Zero-point correction 0.270826 Eh
Thermal correction to Energy 0.289688 Eh
Thermal correction to Enthalpy 0.290632 Eh
Thermal correction to Gibbs Free Energy 0.220591 Eh
Sum of electronic and zero-point Energies -1726.260694 Eh
Sum of electronic and thermal Energies -1726.241831 Eh
Sum of electronic and thermal Enthalpies -1726.240887 Eh
Sum of electronic and thermal Free Energies -1726.310928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0998 3.1277 2.0752 5.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0198 -138.5882 -134.9384 6.8415 -3.9396 -6.3001

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