GENERAL INFO

Title: 000296848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17ClO8
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: -1642.07419637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2654 -2.8962 1.8358 3.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2732 -139.6936 -155.2478 -4.5368 -2.0063 -6.7031

JOB |

Energies

Energy Value Units
SCF Done: -1642.07415707 Eh
Zero-point correction 0.302225 Eh
Thermal correction to Energy 0.328403 Eh
Thermal correction to Enthalpy 0.329347 Eh
Thermal correction to Gibbs Free Energy 0.243722 Eh
Sum of electronic and zero-point Energies -1641.771932 Eh
Sum of electronic and thermal Energies -1641.745754 Eh
Sum of electronic and thermal Enthalpies -1641.744810 Eh
Sum of electronic and thermal Free Energies -1641.830435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2968 3.0319 -1.5970 3.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0274 -137.9595 -155.9923 3.7109 1.2396 -5.9916

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