GENERAL INFO

Title: 000135861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Cl 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: -1113.52490168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7683 0.1975 1.8508 2.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9909 -92.9811 -118.3681 0.8593 10.5119 1.7521

JOB |

Energies

Energy Value Units
SCF Done: -1113.52489465 Eh
Zero-point correction 0.222111 Eh
Thermal correction to Energy 0.235326 Eh
Thermal correction to Enthalpy 0.236271 Eh
Thermal correction to Gibbs Free Energy 0.181590 Eh
Sum of electronic and zero-point Energies -1113.302783 Eh
Sum of electronic and thermal Energies -1113.289568 Eh
Sum of electronic and thermal Enthalpies -1113.288624 Eh
Sum of electronic and thermal Free Energies -1113.343305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8486 -0.2325 -1.7665 2.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4317 -92.9295 -117.2284 -0.9250 -10.0670 1.3186

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