GENERAL INFO

Title: 000264459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13ClO2
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: -1379.14113755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4317 -2.6541 -5.2513 6.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4820 -129.4983 -135.6689 -4.9126 10.5367 -1.5169

JOB |

Energies

Energy Value Units
SCF Done: -1379.14116697 Eh
Zero-point correction 0.266238 Eh
Thermal correction to Energy 0.285310 Eh
Thermal correction to Enthalpy 0.286254 Eh
Thermal correction to Gibbs Free Energy 0.216233 Eh
Sum of electronic and zero-point Energies -1378.874929 Eh
Sum of electronic and thermal Energies -1378.855857 Eh
Sum of electronic and thermal Enthalpies -1378.854913 Eh
Sum of electronic and thermal Free Energies -1378.924934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5720 2.9701 -3.8835 6.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0703 -131.0852 -137.1379 2.1485 -10.6383 8.2128

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