GENERAL INFO

Title: 000254954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClO2
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: -923.661964226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3097 -1.6648 -1.6505 2.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5645 -73.8576 -75.9764 7.1780 0.3720 -1.4415

JOB |

Energies

Energy Value Units
SCF Done: -923.661895142 Eh
Zero-point correction 0.222362 Eh
Thermal correction to Energy 0.234165 Eh
Thermal correction to Enthalpy 0.235109 Eh
Thermal correction to Gibbs Free Energy 0.182705 Eh
Sum of electronic and zero-point Energies -923.439534 Eh
Sum of electronic and thermal Energies -923.427730 Eh
Sum of electronic and thermal Enthalpies -923.426786 Eh
Sum of electronic and thermal Free Energies -923.479191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5680 -1.6880 1.5558 2.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1306 -71.6122 -75.7757 -6.8222 -0.1869 1.1072

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