GENERAL INFO

Title: 000244783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClO2
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: -1267.38088552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7442 0.0863 0.9526 1.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2121 -118.3679 -118.8660 6.6968 -9.7505 8.1272

JOB |

Energies

Energy Value Units
SCF Done: -1267.38083152 Eh
Zero-point correction 0.292766 Eh
Thermal correction to Energy 0.312221 Eh
Thermal correction to Enthalpy 0.313165 Eh
Thermal correction to Gibbs Free Energy 0.239005 Eh
Sum of electronic and zero-point Energies -1267.088066 Eh
Sum of electronic and thermal Energies -1267.068611 Eh
Sum of electronic and thermal Enthalpies -1267.067667 Eh
Sum of electronic and thermal Free Energies -1267.141827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6857 -0.1126 -1.0507 1.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1162 -120.8122 -115.3207 -8.3335 -7.2705 -7.0846

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