GENERAL INFO

Title: 000246623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11ClO3
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: -1377.00947359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7548 -0.6422 2.9543 4.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6657 -118.0948 -137.0747 5.3555 -8.9428 6.5214

JOB |

Energies

Energy Value Units
SCF Done: -1377.00945483 Eh
Zero-point correction 0.236928 Eh
Thermal correction to Energy 0.255057 Eh
Thermal correction to Enthalpy 0.256001 Eh
Thermal correction to Gibbs Free Energy 0.188413 Eh
Sum of electronic and zero-point Energies -1376.772526 Eh
Sum of electronic and thermal Energies -1376.754398 Eh
Sum of electronic and thermal Enthalpies -1376.753454 Eh
Sum of electronic and thermal Free Energies -1376.821042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5244 -0.7368 -3.1325 4.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6147 -117.0607 -136.8309 -4.9314 -11.0046 -5.0886

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