GENERAL INFO

Title: 000156518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 O 2
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: -1266.05634600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1316 2.2678 0.9470 2.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3722 -119.2927 -122.9731 2.3415 -0.2480 1.2306

JOB |

Energies

Energy Value Units
SCF Done: -1266.05634627 Eh
Zero-point correction 0.269392 Eh
Thermal correction to Energy 0.288463 Eh
Thermal correction to Enthalpy 0.289407 Eh
Thermal correction to Gibbs Free Energy 0.217237 Eh
Sum of electronic and zero-point Energies -1265.786954 Eh
Sum of electronic and thermal Energies -1265.767883 Eh
Sum of electronic and thermal Enthalpies -1265.766939 Eh
Sum of electronic and thermal Free Energies -1265.839109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2109 -2.3788 -0.5958 2.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8914 -119.2818 -123.3066 -4.2375 0.2567 0.6013

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