GENERAL INFO

Title: 000221965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13ClO2
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: -922.490774841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4189 0.2784 0.2529 3.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5090 -75.6008 -73.5826 0.8074 -1.7176 3.7092

JOB |

Energies

Energy Value Units
SCF Done: -922.490711893 Eh
Zero-point correction 0.198295 Eh
Thermal correction to Energy 0.209503 Eh
Thermal correction to Enthalpy 0.210447 Eh
Thermal correction to Gibbs Free Energy 0.158401 Eh
Sum of electronic and zero-point Energies -922.292417 Eh
Sum of electronic and thermal Energies -922.281209 Eh
Sum of electronic and thermal Enthalpies -922.280265 Eh
Sum of electronic and thermal Free Energies -922.332311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3947 -0.5261 -0.1660 3.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9418 -78.0912 -70.7135 -1.2469 0.2815 0.5959

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