GENERAL INFO

Title: 000245771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11ClO3
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: -1338.92110596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0923 -0.0163 0.1952 2.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1484 -128.3301 -134.2440 12.4824 -9.6836 1.4093

JOB |

Energies

Energy Value Units
SCF Done: -1338.92110921 Eh
Zero-point correction 0.231495 Eh
Thermal correction to Energy 0.248695 Eh
Thermal correction to Enthalpy 0.249639 Eh
Thermal correction to Gibbs Free Energy 0.185089 Eh
Sum of electronic and zero-point Energies -1338.689614 Eh
Sum of electronic and thermal Energies -1338.672414 Eh
Sum of electronic and thermal Enthalpies -1338.671470 Eh
Sum of electronic and thermal Free Energies -1338.736020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0852 -0.1488 -0.2051 2.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1921 -137.8020 -129.0639 -7.2419 -5.3142 -0.9768

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