GENERAL INFO

Title: 000087561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -850.625304197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6258 -0.8001 -0.1826 2.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1277 -74.4770 -74.8314 0.1310 -0.4687 0.2751

JOB |

Energies

Energy Value Units
SCF Done: -850.625306585 Eh
Zero-point correction 0.242862 Eh
Thermal correction to Energy 0.257481 Eh
Thermal correction to Enthalpy 0.258425 Eh
Thermal correction to Gibbs Free Energy 0.197781 Eh
Sum of electronic and zero-point Energies -850.382445 Eh
Sum of electronic and thermal Energies -850.367826 Eh
Sum of electronic and thermal Enthalpies -850.366882 Eh
Sum of electronic and thermal Free Energies -850.427525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6340 0.7726 0.1818 2.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4120 -74.5758 -74.8297 -0.7529 0.3231 0.2766

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