GENERAL INFO

Title: 000087450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -1230.03015103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8827 -1.9952 -0.5288 2.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9628 -126.2657 -123.8752 0.8634 4.3891 -0.0374

JOB |

Energies

Energy Value Units
SCF Done: -1230.03016635 Eh
Zero-point correction 0.280870 Eh
Thermal correction to Energy 0.298313 Eh
Thermal correction to Enthalpy 0.299257 Eh
Thermal correction to Gibbs Free Energy 0.233666 Eh
Sum of electronic and zero-point Energies -1229.749296 Eh
Sum of electronic and thermal Energies -1229.731853 Eh
Sum of electronic and thermal Enthalpies -1229.730909 Eh
Sum of electronic and thermal Free Energies -1229.796500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6410 2.1038 0.4470 2.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4161 -125.5657 -124.2996 0.4885 -3.5150 -0.0953

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