GENERAL INFO

Title: 000221389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClO3
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: -959.554677655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4438 -0.3525 -1.7027 2.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9419 -75.4827 -77.2052 -10.7887 10.2673 -1.3612

JOB |

Energies

Energy Value Units
SCF Done: -959.554664052 Eh
Zero-point correction 0.194411 Eh
Thermal correction to Energy 0.208075 Eh
Thermal correction to Enthalpy 0.209019 Eh
Thermal correction to Gibbs Free Energy 0.148440 Eh
Sum of electronic and zero-point Energies -959.360253 Eh
Sum of electronic and thermal Energies -959.346589 Eh
Sum of electronic and thermal Enthalpies -959.345645 Eh
Sum of electronic and thermal Free Energies -959.406224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3752 0.0461 -1.7927 2.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5309 -74.4059 -76.4203 -12.8235 -8.4142 2.1727

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