GENERAL INFO

Title: 000220299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21ClO2
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: -1117.54406660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1323 -3.5005 0.2378 3.5110

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9185 -113.3934 -102.6545 2.2313 1.8328 -1.4474

JOB |

Energies

Energy Value Units
SCF Done: -1117.54398358 Eh
Zero-point correction 0.315913 Eh
Thermal correction to Energy 0.332214 Eh
Thermal correction to Enthalpy 0.333158 Eh
Thermal correction to Gibbs Free Energy 0.272372 Eh
Sum of electronic and zero-point Energies -1117.228070 Eh
Sum of electronic and thermal Energies -1117.211770 Eh
Sum of electronic and thermal Enthalpies -1117.210825 Eh
Sum of electronic and thermal Free Energies -1117.271612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0564 -3.3678 0.9911 3.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3938 -109.9393 -104.1899 -1.3471 3.0415 4.4918

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