GENERAL INFO

Title: 000140952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 Cl 1 O 2
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: -923.680210092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1078 -2.4438 -0.9433 4.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3547 -75.1674 -76.6219 -7.5635 -1.1084 -1.6835

JOB |

Energies

Energy Value Units
SCF Done: -923.680197399 Eh
Zero-point correction 0.217550 Eh
Thermal correction to Energy 0.231600 Eh
Thermal correction to Enthalpy 0.232544 Eh
Thermal correction to Gibbs Free Energy 0.174430 Eh
Sum of electronic and zero-point Energies -923.462648 Eh
Sum of electronic and thermal Energies -923.448597 Eh
Sum of electronic and thermal Enthalpies -923.447653 Eh
Sum of electronic and thermal Free Energies -923.505767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0845 2.2606 -1.3773 4.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9067 -74.6128 -77.3795 -6.7250 2.1420 1.6363

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