GENERAL INFO

Title: 000268836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClO7
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: -1413.58496261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4476 -2.8599 1.6214 3.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3878 -115.0453 -116.2728 9.3679 -3.7270 -14.6713

JOB |

Energies

Energy Value Units
SCF Done: -1413.58496078 Eh
Zero-point correction 0.254431 Eh
Thermal correction to Energy 0.275510 Eh
Thermal correction to Enthalpy 0.276454 Eh
Thermal correction to Gibbs Free Energy 0.201570 Eh
Sum of electronic and zero-point Energies -1413.330530 Eh
Sum of electronic and thermal Energies -1413.309451 Eh
Sum of electronic and thermal Enthalpies -1413.308507 Eh
Sum of electronic and thermal Free Energies -1413.383391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4702 -2.5782 -1.4830 3.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4719 -124.5945 -118.1318 -5.7513 -11.1818 9.3640

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