GENERAL INFO

Title: 000232087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139507
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: -1383.68065312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2539 -0.5855 -3.4947 3.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6819 -138.8041 -154.2093 -1.4275 6.2746 -2.2869

JOB |

Energies

Energy Value Units
SCF Done: -1383.68068956 Eh
Zero-point correction 0.339794 Eh
Thermal correction to Energy 0.361090 Eh
Thermal correction to Enthalpy 0.362034 Eh
Thermal correction to Gibbs Free Energy 0.290420 Eh
Sum of electronic and zero-point Energies -1383.340896 Eh
Sum of electronic and thermal Energies -1383.319600 Eh
Sum of electronic and thermal Enthalpies -1383.318656 Eh
Sum of electronic and thermal Free Energies -1383.390269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3902 1.2849 -3.2889 3.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7309 -139.9380 -150.9985 -0.4149 -7.3139 5.1421

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