GENERAL INFO

Title: 000088521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -884.433608841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1856 0.5802 0.0008 1.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8626 -70.8859 -65.8371 -15.0690 -0.0624 -0.0311

JOB |

Energies

Energy Value Units
SCF Done: -884.433610291 Eh
Zero-point correction 0.190525 Eh
Thermal correction to Energy 0.202526 Eh
Thermal correction to Enthalpy 0.203470 Eh
Thermal correction to Gibbs Free Energy 0.149558 Eh
Sum of electronic and zero-point Energies -884.243085 Eh
Sum of electronic and thermal Energies -884.231084 Eh
Sum of electronic and thermal Enthalpies -884.230140 Eh
Sum of electronic and thermal Free Energies -884.284052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1784 -0.5947 0.0014 1.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8162 -70.5831 -65.8369 -15.1371 0.0049 0.0063

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