GENERAL INFO

Title: 000214947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClO3
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: -1342.52223262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5228 1.7931 2.8780 3.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2037 -121.0292 -132.6892 3.9540 -2.4847 0.9758

JOB |

Energies

Energy Value Units
SCF Done: -1342.52222375 Eh
Zero-point correction 0.294897 Eh
Thermal correction to Energy 0.316165 Eh
Thermal correction to Enthalpy 0.317109 Eh
Thermal correction to Gibbs Free Energy 0.238660 Eh
Sum of electronic and zero-point Energies -1342.227327 Eh
Sum of electronic and thermal Energies -1342.206059 Eh
Sum of electronic and thermal Enthalpies -1342.205114 Eh
Sum of electronic and thermal Free Energies -1342.283564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5317 2.4641 -2.3239 3.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6031 -120.6620 -132.3165 -3.2592 -3.8099 1.7485

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