GENERAL INFO

Title: 000043850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 O 3
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: -1342.52864953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8907 0.9142 0.2116 3.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3096 -119.8404 -125.4235 5.6537 1.6136 3.9056

JOB |

Energies

Energy Value Units
SCF Done: -1342.52864171 Eh
Zero-point correction 0.297082 Eh
Thermal correction to Energy 0.317575 Eh
Thermal correction to Enthalpy 0.318519 Eh
Thermal correction to Gibbs Free Energy 0.244327 Eh
Sum of electronic and zero-point Energies -1342.231560 Eh
Sum of electronic and thermal Energies -1342.211067 Eh
Sum of electronic and thermal Enthalpies -1342.210123 Eh
Sum of electronic and thermal Free Energies -1342.284315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8992 0.8768 -0.2537 3.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2794 -119.2262 -125.8429 -5.1653 1.5777 -3.5397

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