GENERAL INFO

Title: 000233291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClO
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: -1151.75575216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8549 0.1847 2.8656 3.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2386 -112.1628 -110.2372 2.0869 -2.9482 -3.6472

JOB |

Energies

Energy Value Units
SCF Done: -1151.75572976 Eh
Zero-point correction 0.237444 Eh
Thermal correction to Energy 0.253788 Eh
Thermal correction to Enthalpy 0.254732 Eh
Thermal correction to Gibbs Free Energy 0.191649 Eh
Sum of electronic and zero-point Energies -1151.518285 Eh
Sum of electronic and thermal Energies -1151.501942 Eh
Sum of electronic and thermal Enthalpies -1151.500997 Eh
Sum of electronic and thermal Free Energies -1151.564080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5996 -2.2989 1.9601 3.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6506 -107.0169 -114.9747 4.0354 -0.7102 -0.0580

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