GENERAL INFO

Title: 000100134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 Cl 1 O 4
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: -1112.01283965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2093 2.2825 -2.9637 4.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0010 -92.2634 -93.7249 15.3576 -8.1885 -1.3320

JOB |

Energies

Energy Value Units
SCF Done: -1112.01282973 Eh
Zero-point correction 0.230260 Eh
Thermal correction to Energy 0.247263 Eh
Thermal correction to Enthalpy 0.248207 Eh
Thermal correction to Gibbs Free Energy 0.182998 Eh
Sum of electronic and zero-point Energies -1111.782570 Eh
Sum of electronic and thermal Energies -1111.765567 Eh
Sum of electronic and thermal Enthalpies -1111.764623 Eh
Sum of electronic and thermal Free Energies -1111.829831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3653 1.9014 -3.1087 4.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6519 -90.0646 -93.3702 14.2785 -8.2578 -2.4838

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