GENERAL INFO

Title: 000138189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -853.090248130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3627 1.9803 1.6888 2.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2356 -80.2544 -78.9693 7.0839 5.6759 -1.5880

JOB |

Energies

Energy Value Units
SCF Done: -853.090211914 Eh
Zero-point correction 0.287190 Eh
Thermal correction to Energy 0.302478 Eh
Thermal correction to Enthalpy 0.303422 Eh
Thermal correction to Gibbs Free Energy 0.242936 Eh
Sum of electronic and zero-point Energies -852.803022 Eh
Sum of electronic and thermal Energies -852.787734 Eh
Sum of electronic and thermal Enthalpies -852.786790 Eh
Sum of electronic and thermal Free Energies -852.847276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4560 -2.5558 0.4062 2.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6577 -80.0454 -77.8547 8.3159 -1.0134 -0.1152

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