GENERAL INFO

Title: 000122968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 Cl 1 O 3
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: -997.607499853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1932 2.0905 -1.2164 2.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8039 -85.7608 -77.8198 2.4530 -5.5562 -0.9209

JOB |

Energies

Energy Value Units
SCF Done: -997.607491986 Eh
Zero-point correction 0.199313 Eh
Thermal correction to Energy 0.213853 Eh
Thermal correction to Enthalpy 0.214797 Eh
Thermal correction to Gibbs Free Energy 0.155865 Eh
Sum of electronic and zero-point Energies -997.408179 Eh
Sum of electronic and thermal Energies -997.393639 Eh
Sum of electronic and thermal Enthalpies -997.392695 Eh
Sum of electronic and thermal Free Energies -997.451627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0924 -2.0284 1.4025 2.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3627 -85.6534 -78.2057 -3.1147 5.2456 -0.1184

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