GENERAL INFO

Title: 000141642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 Cl 1 O 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: -848.521891870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9618 -0.1630 1.6711 1.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6347 -73.7085 -68.9434 5.9958 -0.5046 -3.9513

JOB |

Energies

Energy Value Units
SCF Done: -848.521869152 Eh
Zero-point correction 0.217411 Eh
Thermal correction to Energy 0.228471 Eh
Thermal correction to Enthalpy 0.229415 Eh
Thermal correction to Gibbs Free Energy 0.180053 Eh
Sum of electronic and zero-point Energies -848.304458 Eh
Sum of electronic and thermal Energies -848.293398 Eh
Sum of electronic and thermal Enthalpies -848.292454 Eh
Sum of electronic and thermal Free Energies -848.341816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9769 -0.2369 1.6531 1.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1566 -75.7637 -67.0045 5.5846 2.0683 1.7550

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