GENERAL INFO

Title: 000170235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 1 O 2
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: -1115.15278750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4560 0.2587 -0.2620 7.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1768 -101.4756 -104.2855 -6.3250 -3.0529 0.3819

JOB |

Energies

Energy Value Units
SCF Done: -1115.15267190 Eh
Zero-point correction 0.269492 Eh
Thermal correction to Energy 0.286016 Eh
Thermal correction to Enthalpy 0.286960 Eh
Thermal correction to Gibbs Free Energy 0.222600 Eh
Sum of electronic and zero-point Energies -1114.883180 Eh
Sum of electronic and thermal Energies -1114.866656 Eh
Sum of electronic and thermal Enthalpies -1114.865712 Eh
Sum of electronic and thermal Free Energies -1114.930072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4502 -0.4703 0.0005 7.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9329 -101.1354 -104.2385 -4.4420 -0.0156 -0.0591

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