GENERAL INFO

Title: 000277236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClO2
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: -1226.88387171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5102 -3.4331 3.0209 5.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7918 -111.8369 -122.0925 -0.0856 -0.1511 3.6852

JOB |

Energies

Energy Value Units
SCF Done: -1226.88390606 Eh
Zero-point correction 0.242229 Eh
Thermal correction to Energy 0.259344 Eh
Thermal correction to Enthalpy 0.260289 Eh
Thermal correction to Gibbs Free Energy 0.195266 Eh
Sum of electronic and zero-point Energies -1226.641677 Eh
Sum of electronic and thermal Energies -1226.624562 Eh
Sum of electronic and thermal Enthalpies -1226.623617 Eh
Sum of electronic and thermal Free Energies -1226.688640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9316 4.2224 2.3769 5.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9026 -111.3269 -119.6848 -1.4591 -1.0868 -4.2407

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