GENERAL INFO

Title: 000025472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 3 Cl 11
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: -5746.49376233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6512 -0.9032 -0.0012 1.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8412 -237.1389 -244.1537 11.2292 0.0129 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -5746.49373177 Eh
Zero-point correction 0.150457 Eh
Thermal correction to Energy 0.179249 Eh
Thermal correction to Enthalpy 0.180193 Eh
Thermal correction to Gibbs Free Energy 0.085049 Eh
Sum of electronic and zero-point Energies -5746.343274 Eh
Sum of electronic and thermal Energies -5746.314483 Eh
Sum of electronic and thermal Enthalpies -5746.313538 Eh
Sum of electronic and thermal Free Energies -5746.408682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6253 0.9214 0.0002 1.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.5545 -236.4135 -244.1543 10.9647 0.0042 0.0031

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