GENERAL INFO

Title: 000136383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -696.085107082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4063 0.0756 2.6407 2.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6968 -51.7821 -55.4183 -0.0651 -2.2145 -0.0688

JOB |

Energies

Energy Value Units
SCF Done: -696.085094967 Eh
Zero-point correction 0.175542 Eh
Thermal correction to Energy 0.185167 Eh
Thermal correction to Enthalpy 0.186111 Eh
Thermal correction to Gibbs Free Energy 0.141686 Eh
Sum of electronic and zero-point Energies -695.909553 Eh
Sum of electronic and thermal Energies -695.899928 Eh
Sum of electronic and thermal Enthalpies -695.898984 Eh
Sum of electronic and thermal Free Energies -695.943409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9146 0.1112 -2.5089 2.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4464 -51.7847 -53.4615 -0.0987 2.2507 0.0757

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