GENERAL INFO

Title: 000017186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -892.333039944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8841 -2.1594 0.9055 2.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5999 -87.2175 -84.1103 -13.0542 5.8770 -0.3488

JOB |

Energies

Energy Value Units
SCF Done: -892.333045137 Eh
Zero-point correction 0.316771 Eh
Thermal correction to Energy 0.333124 Eh
Thermal correction to Enthalpy 0.334069 Eh
Thermal correction to Gibbs Free Energy 0.269898 Eh
Sum of electronic and zero-point Energies -892.016274 Eh
Sum of electronic and thermal Energies -891.999921 Eh
Sum of electronic and thermal Enthalpies -891.998976 Eh
Sum of electronic and thermal Free Energies -892.063147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9667 -2.1977 0.7077 2.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6926 -85.7231 -84.0827 -12.0401 4.2452 -1.0122

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