GENERAL INFO

Title: 000117103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -968.378060847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3897 -2.2827 0.4189 2.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0239 -94.4010 -95.4282 15.3717 -1.5388 0.6925

JOB |

Energies

Energy Value Units
SCF Done: -968.378068656 Eh
Zero-point correction 0.326541 Eh
Thermal correction to Energy 0.344985 Eh
Thermal correction to Enthalpy 0.345930 Eh
Thermal correction to Gibbs Free Energy 0.274586 Eh
Sum of electronic and zero-point Energies -968.051528 Eh
Sum of electronic and thermal Energies -968.033083 Eh
Sum of electronic and thermal Enthalpies -968.032139 Eh
Sum of electronic and thermal Free Energies -968.103482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3762 -2.2853 0.4170 2.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5163 -93.4435 -95.3736 14.3697 -1.3361 0.3366

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