GENERAL INFO

Title: 000014681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9156
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: -1230.03603117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5037 0.6787 -0.2680 2.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3987 -115.5108 -127.7700 4.2046 -4.9244 -3.1030

JOB |

Energies

Energy Value Units
SCF Done: -1230.03605313 Eh
Zero-point correction 0.280989 Eh
Thermal correction to Energy 0.298360 Eh
Thermal correction to Enthalpy 0.299304 Eh
Thermal correction to Gibbs Free Energy 0.233368 Eh
Sum of electronic and zero-point Energies -1229.755064 Eh
Sum of electronic and thermal Energies -1229.737693 Eh
Sum of electronic and thermal Enthalpies -1229.736749 Eh
Sum of electronic and thermal Free Energies -1229.802685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5903 0.2899 0.0839 2.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3292 -113.6975 -128.4648 -1.4704 -3.4912 -1.3401

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