GENERAL INFO

Title: 000244775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148960
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: -1226.89786973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1862 1.5022 0.0976 3.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6371 -117.3674 -123.3709 -2.6237 0.9367 0.7444

JOB |

Energies

Energy Value Units
SCF Done: -1226.89784128 Eh
Zero-point correction 0.242295 Eh
Thermal correction to Energy 0.259618 Eh
Thermal correction to Enthalpy 0.260562 Eh
Thermal correction to Gibbs Free Energy 0.193832 Eh
Sum of electronic and zero-point Energies -1226.655547 Eh
Sum of electronic and thermal Energies -1226.638223 Eh
Sum of electronic and thermal Enthalpies -1226.637279 Eh
Sum of electronic and thermal Free Energies -1226.704009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1479 -1.5834 0.0225 3.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3109 -117.4052 -123.5104 3.4444 -0.2775 0.0242

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