GENERAL INFO

Title: 000239565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClO2
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: -884.405065070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6750 -0.7007 0.5959 1.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3469 -72.7735 -64.6165 1.2986 0.4836 1.3101

JOB |

Energies

Energy Value Units
SCF Done: -884.405052968 Eh
Zero-point correction 0.191842 Eh
Thermal correction to Energy 0.203199 Eh
Thermal correction to Enthalpy 0.204143 Eh
Thermal correction to Gibbs Free Energy 0.153656 Eh
Sum of electronic and zero-point Energies -884.213211 Eh
Sum of electronic and thermal Energies -884.201854 Eh
Sum of electronic and thermal Enthalpies -884.200910 Eh
Sum of electronic and thermal Free Energies -884.251397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7826 0.2306 -0.6487 1.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9445 -71.7256 -65.1341 -0.2694 -0.4010 2.3373

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