GENERAL INFO

Title: 000244782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148953
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: -1267.38068251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2045 0.7566 1.0951 2.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9224 -124.7331 -118.7935 -6.9576 0.6975 8.6096

JOB |

Energies

Energy Value Units
SCF Done: -1267.38066402 Eh
Zero-point correction 0.292763 Eh
Thermal correction to Energy 0.311293 Eh
Thermal correction to Enthalpy 0.312237 Eh
Thermal correction to Gibbs Free Energy 0.241285 Eh
Sum of electronic and zero-point Energies -1267.087902 Eh
Sum of electronic and thermal Energies -1267.069371 Eh
Sum of electronic and thermal Enthalpies -1267.068427 Eh
Sum of electronic and thermal Free Energies -1267.139379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2833 0.1939 -1.1743 2.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2413 -125.7296 -115.9062 5.3343 1.1717 -7.1039

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