GENERAL INFO

Title: 000036722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23627
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: -892.338157923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1231 2.3373 0.8766 2.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4087 -89.5135 -84.5042 -2.9815 -1.1850 -1.0097

JOB |

Energies

Energy Value Units
SCF Done: -892.338130464 Eh
Zero-point correction 0.315763 Eh
Thermal correction to Energy 0.332441 Eh
Thermal correction to Enthalpy 0.333385 Eh
Thermal correction to Gibbs Free Energy 0.268797 Eh
Sum of electronic and zero-point Energies -892.022367 Eh
Sum of electronic and thermal Energies -892.005690 Eh
Sum of electronic and thermal Enthalpies -892.004745 Eh
Sum of electronic and thermal Free Energies -892.069333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1607 -2.4751 0.3072 2.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4757 -88.7013 -84.2864 -2.9745 0.4149 -0.4266

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