GENERAL INFO

Title: 000097968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1001.94121597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0389 0.9654 0.9444 2.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3152 -93.8507 -89.2738 3.7628 1.5255 -5.3820

JOB |

Energies

Energy Value Units
SCF Done: -1001.94123256 Eh
Zero-point correction 0.259802 Eh
Thermal correction to Energy 0.275427 Eh
Thermal correction to Enthalpy 0.276371 Eh
Thermal correction to Gibbs Free Energy 0.214266 Eh
Sum of electronic and zero-point Energies -1001.681430 Eh
Sum of electronic and thermal Energies -1001.665806 Eh
Sum of electronic and thermal Enthalpies -1001.664862 Eh
Sum of electronic and thermal Free Energies -1001.726967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1951 0.8751 0.6316 2.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3108 -94.2677 -87.3237 4.1940 0.8423 -3.6829

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