GENERAL INFO

Title: 000233851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClO3
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: -1341.32082142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0778 0.5785 0.7581 1.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7727 -120.7871 -128.4481 -2.5605 -1.1208 -0.2020

JOB |

Energies

Energy Value Units
SCF Done: -1341.32075428 Eh
Zero-point correction 0.274238 Eh
Thermal correction to Energy 0.294175 Eh
Thermal correction to Enthalpy 0.295120 Eh
Thermal correction to Gibbs Free Energy 0.221115 Eh
Sum of electronic and zero-point Energies -1341.046516 Eh
Sum of electronic and thermal Energies -1341.026579 Eh
Sum of electronic and thermal Enthalpies -1341.025635 Eh
Sum of electronic and thermal Free Energies -1341.099639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1324 -0.5828 -0.6710 1.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5440 -121.2470 -128.4901 2.8878 1.0335 -0.9888

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