GENERAL INFO

Title: 000152840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1722.53305757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3705 -2.1892 2.7660 4.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2713 -170.0669 -173.2378 -12.4659 1.5425 10.9420

JOB |

Energies

Energy Value Units
SCF Done: -1722.53297460 Eh
Zero-point correction 0.372008 Eh
Thermal correction to Energy 0.400681 Eh
Thermal correction to Enthalpy 0.401626 Eh
Thermal correction to Gibbs Free Energy 0.311836 Eh
Sum of electronic and zero-point Energies -1722.160967 Eh
Sum of electronic and thermal Energies -1722.132293 Eh
Sum of electronic and thermal Enthalpies -1722.131349 Eh
Sum of electronic and thermal Free Energies -1722.221138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2671 -2.2967 2.8034 4.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5759 -170.7304 -172.4685 -12.0576 -1.4380 11.7976

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