GENERAL INFO

Title: 000296702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19ClO
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: -1383.70309126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8036 -2.7332 3.4596 4.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7920 -155.3094 -139.4210 3.7423 2.9833 5.4330

JOB |

Energies

Energy Value Units
SCF Done: -1383.70309336 Eh
Zero-point correction 0.340403 Eh
Thermal correction to Energy 0.362115 Eh
Thermal correction to Enthalpy 0.363059 Eh
Thermal correction to Gibbs Free Energy 0.285217 Eh
Sum of electronic and zero-point Energies -1383.362691 Eh
Sum of electronic and thermal Energies -1383.340978 Eh
Sum of electronic and thermal Enthalpies -1383.340034 Eh
Sum of electronic and thermal Free Energies -1383.417876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9607 3.1147 3.0748 4.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7896 -153.9771 -138.1206 6.0348 -3.9469 -2.7155

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