GENERAL INFO

Title: 000153096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1341.12522365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5239 5.2317 -2.3225 6.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2802 -121.3448 -138.3148 3.2040 12.4236 -2.0811

JOB |

Energies

Energy Value Units
SCF Done: -1341.12526277 Eh
Zero-point correction 0.264576 Eh
Thermal correction to Energy 0.281801 Eh
Thermal correction to Enthalpy 0.282745 Eh
Thermal correction to Gibbs Free Energy 0.218141 Eh
Sum of electronic and zero-point Energies -1340.860686 Eh
Sum of electronic and thermal Energies -1340.843462 Eh
Sum of electronic and thermal Enthalpies -1340.842518 Eh
Sum of electronic and thermal Free Energies -1340.907121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5713 -5.3460 -1.9626 6.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8330 -120.6567 -138.3163 4.5671 -11.8325 0.7569

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