GENERAL INFO

Title: 000170655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Cl 1 O 1
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: -1265.95234943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8132 -0.3663 2.8293 2.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8917 -112.4078 -134.0786 0.6465 -2.9083 1.9152

JOB |

Energies

Energy Value Units
SCF Done: -1265.95229721 Eh
Zero-point correction 0.258327 Eh
Thermal correction to Energy 0.273768 Eh
Thermal correction to Enthalpy 0.274712 Eh
Thermal correction to Gibbs Free Energy 0.215630 Eh
Sum of electronic and zero-point Energies -1265.693971 Eh
Sum of electronic and thermal Energies -1265.678529 Eh
Sum of electronic and thermal Enthalpies -1265.677585 Eh
Sum of electronic and thermal Free Energies -1265.736668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8549 -0.0222 -2.8401 2.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0542 -112.1254 -133.1908 -0.2962 -2.9882 0.2201

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