GENERAL INFO

Title: 000161302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 1 O 6
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: -1528.65253758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0900 -1.4900 -1.6914 8.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4148 -148.0786 -124.9360 25.3817 -10.5445 3.3245

JOB |

Energies

Energy Value Units
SCF Done: -1528.65245617 Eh
Zero-point correction 0.280029 Eh
Thermal correction to Energy 0.302232 Eh
Thermal correction to Enthalpy 0.303176 Eh
Thermal correction to Gibbs Free Energy 0.228770 Eh
Sum of electronic and zero-point Energies -1528.372428 Eh
Sum of electronic and thermal Energies -1528.350225 Eh
Sum of electronic and thermal Enthalpies -1528.349280 Eh
Sum of electronic and thermal Free Energies -1528.423686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0050 1.5182 2.0349 8.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9054 -145.2432 -124.6423 -28.1367 5.0194 -1.7483

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