GENERAL INFO

Title: 000158586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 Cl 1 O 9
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: -1720.80457859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3462 -0.1096 0.8998 4.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4676 -160.0092 -153.8506 19.7866 -15.1537 -1.3792

JOB |

Energies

Energy Value Units
SCF Done: -1720.80460279 Eh
Zero-point correction 0.378089 Eh
Thermal correction to Energy 0.403262 Eh
Thermal correction to Enthalpy 0.404206 Eh
Thermal correction to Gibbs Free Energy 0.324199 Eh
Sum of electronic and zero-point Energies -1720.426514 Eh
Sum of electronic and thermal Energies -1720.401341 Eh
Sum of electronic and thermal Enthalpies -1720.400396 Eh
Sum of electronic and thermal Free Energies -1720.480404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2751 0.3375 1.1468 4.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5832 -164.5088 -152.5713 17.6955 -14.9290 -1.5617

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