GENERAL INFO

Title: 000236391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21ClO2
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: -1460.05550020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1953 -0.1122 1.7389 1.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3089 -151.8456 -151.6007 0.7695 0.0007 3.6867

JOB |

Energies

Energy Value Units
SCF Done: -1460.05539913 Eh
Zero-point correction 0.366561 Eh
Thermal correction to Energy 0.389115 Eh
Thermal correction to Enthalpy 0.390059 Eh
Thermal correction to Gibbs Free Energy 0.311310 Eh
Sum of electronic and zero-point Energies -1459.688838 Eh
Sum of electronic and thermal Energies -1459.666284 Eh
Sum of electronic and thermal Enthalpies -1459.665340 Eh
Sum of electronic and thermal Free Energies -1459.744089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1624 -0.6089 -1.6362 1.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3966 -149.0343 -153.9886 -0.4324 -0.1021 2.6571

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