GENERAL INFO

Title: 000288807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClO
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: -1189.83067466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6959 -3.1635 0.3473 3.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0989 -113.8564 -119.7287 -9.9784 2.0094 -4.3385

JOB |

Energies

Energy Value Units
SCF Done: -1189.83070525 Eh
Zero-point correction 0.246593 Eh
Thermal correction to Energy 0.262117 Eh
Thermal correction to Enthalpy 0.263061 Eh
Thermal correction to Gibbs Free Energy 0.201856 Eh
Sum of electronic and zero-point Energies -1189.584112 Eh
Sum of electronic and thermal Energies -1189.568588 Eh
Sum of electronic and thermal Enthalpies -1189.567644 Eh
Sum of electronic and thermal Free Energies -1189.628849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6932 -3.1560 0.4214 3.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4950 -112.4666 -121.4466 11.5935 -0.5649 2.6340

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