GENERAL INFO

Title: 000244777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClO
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: -1152.94060821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3925 1.5901 1.5509 4.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7266 -112.1962 -108.9068 -12.1440 11.8758 -1.5122

JOB |

Energies

Energy Value Units
SCF Done: -1152.94060323 Eh
Zero-point correction 0.260524 Eh
Thermal correction to Energy 0.277316 Eh
Thermal correction to Enthalpy 0.278260 Eh
Thermal correction to Gibbs Free Energy 0.212871 Eh
Sum of electronic and zero-point Energies -1152.680080 Eh
Sum of electronic and thermal Energies -1152.663287 Eh
Sum of electronic and thermal Enthalpies -1152.662343 Eh
Sum of electronic and thermal Free Energies -1152.727732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4670 1.7019 -1.2366 4.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4210 -111.6177 -109.6450 9.6093 13.5425 0.7572

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