GENERAL INFO

Title: 000284806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24HCl9O12
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: -5955.23162712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2642 0.8890 1.6377 2.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.8503 -312.2194 -307.2801 3.8366 28.5385 3.1588

JOB |

Energies

Energy Value Units
SCF Done: -5955.23152368 Eh
Zero-point correction 0.201568 Eh
Thermal correction to Energy 0.244074 Eh
Thermal correction to Enthalpy 0.245018 Eh
Thermal correction to Gibbs Free Energy 0.118087 Eh
Sum of electronic and zero-point Energies -5955.029955 Eh
Sum of electronic and thermal Energies -5954.987450 Eh
Sum of electronic and thermal Enthalpies -5954.986505 Eh
Sum of electronic and thermal Free Energies -5955.113436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3577 1.5681 -0.8769 2.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.0311 -310.1285 -312.4536 30.8373 -4.6866 -2.4600

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