GENERAL INFO

Title: 000299010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15ClO2
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: -1342.30367297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2094 -0.8315 0.0215 3.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2568 -131.7800 -124.2186 -0.1070 -6.2486 3.0293

JOB |

Energies

Energy Value Units
SCF Done: -1342.30364877 Eh
Zero-point correction 0.283703 Eh
Thermal correction to Energy 0.302842 Eh
Thermal correction to Enthalpy 0.303786 Eh
Thermal correction to Gibbs Free Energy 0.233381 Eh
Sum of electronic and zero-point Energies -1342.019945 Eh
Sum of electronic and thermal Energies -1342.000807 Eh
Sum of electronic and thermal Enthalpies -1341.999863 Eh
Sum of electronic and thermal Free Energies -1342.070268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0703 1.2054 -0.3367 3.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6120 -133.3066 -123.2626 1.5895 5.7994 0.1808

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