GENERAL INFO

Title: 000290602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClO2
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: -1266.16053038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7255 -3.5318 -0.9013 3.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7177 -136.5430 -120.8786 -5.4784 -4.3964 7.7677

JOB |

Energies

Energy Value Units
SCF Done: -1266.16052227 Eh
Zero-point correction 0.272366 Eh
Thermal correction to Energy 0.289585 Eh
Thermal correction to Enthalpy 0.290529 Eh
Thermal correction to Gibbs Free Energy 0.224825 Eh
Sum of electronic and zero-point Energies -1265.888156 Eh
Sum of electronic and thermal Energies -1265.870937 Eh
Sum of electronic and thermal Enthalpies -1265.869993 Eh
Sum of electronic and thermal Free Energies -1265.935697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9749 -3.5470 -0.5289 3.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3621 -133.1704 -122.1400 -6.1808 -3.6189 9.8621

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