GENERAL INFO

Title: 000246086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151928
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: -922.424246203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0225 -1.1767 -2.3961 2.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6301 -77.9381 -71.9128 6.1880 6.6652 -2.3463

JOB |

Energies

Energy Value Units
SCF Done: -922.424253111 Eh
Zero-point correction 0.197136 Eh
Thermal correction to Energy 0.208756 Eh
Thermal correction to Enthalpy 0.209701 Eh
Thermal correction to Gibbs Free Energy 0.158743 Eh
Sum of electronic and zero-point Energies -922.227117 Eh
Sum of electronic and thermal Energies -922.215497 Eh
Sum of electronic and thermal Enthalpies -922.214552 Eh
Sum of electronic and thermal Free Energies -922.265510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5533 1.4505 -1.9118 2.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5006 -77.3202 -68.5128 6.7749 -3.6918 -0.9596

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