GENERAL INFO

Title: 000064154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -849.521394530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2291 0.0009 0.0005 3.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3317 -72.2393 -72.2387 0.0029 -0.0009 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -849.521633718 Eh
Zero-point correction 0.229210 Eh
Thermal correction to Energy 0.237766 Eh
Thermal correction to Enthalpy 0.238710 Eh
Thermal correction to Gibbs Free Energy 0.196213 Eh
Sum of electronic and zero-point Energies -849.292424 Eh
Sum of electronic and thermal Energies -849.283868 Eh
Sum of electronic and thermal Enthalpies -849.282924 Eh
Sum of electronic and thermal Free Energies -849.325420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2290 -0.0005 -0.0009 3.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4212 -72.2355 -72.2386 -0.0022 -0.0050 0.0014

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