GENERAL INFO

Title: 000298258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClO5
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: -1109.81840411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2661 2.0941 -0.4237 3.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9725 -78.3757 -82.1854 -2.6925 -1.7348 2.6101

JOB |

Energies

Energy Value Units
SCF Done: -1109.81841311 Eh
Zero-point correction 0.204013 Eh
Thermal correction to Energy 0.218520 Eh
Thermal correction to Enthalpy 0.219464 Eh
Thermal correction to Gibbs Free Energy 0.162452 Eh
Sum of electronic and zero-point Energies -1109.614400 Eh
Sum of electronic and thermal Energies -1109.599893 Eh
Sum of electronic and thermal Enthalpies -1109.598949 Eh
Sum of electronic and thermal Free Energies -1109.655961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1199 3.0626 1.1649 3.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2217 -77.5496 -84.1110 -4.9623 -4.8119 -3.7905

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