GENERAL INFO

Title: 000190135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1039.77053310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5158 2.4312 0.9471 2.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3324 -114.8828 -94.7256 -7.5261 1.6186 -5.1617

JOB |

Energies

Energy Value Units
SCF Done: -1039.77046041 Eh
Zero-point correction 0.253458 Eh
Thermal correction to Energy 0.267838 Eh
Thermal correction to Enthalpy 0.268782 Eh
Thermal correction to Gibbs Free Energy 0.209200 Eh
Sum of electronic and zero-point Energies -1039.517003 Eh
Sum of electronic and thermal Energies -1039.502622 Eh
Sum of electronic and thermal Enthalpies -1039.501678 Eh
Sum of electronic and thermal Free Energies -1039.561261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4608 2.0502 0.8591 2.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9033 -105.4580 -94.4015 -10.9717 0.2712 -4.4750

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