GENERAL INFO

Title: 000186510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Cl 3 O 8
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: -2792.75617108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2268 4.4749 1.9070 4.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8301 -211.8021 -194.0238 -11.2718 8.9604 15.5155

JOB |

Energies

Energy Value Units
SCF Done: -2792.75617386 Eh
Zero-point correction 0.387684 Eh
Thermal correction to Energy 0.419631 Eh
Thermal correction to Enthalpy 0.420576 Eh
Thermal correction to Gibbs Free Energy 0.319686 Eh
Sum of electronic and zero-point Energies -2792.368490 Eh
Sum of electronic and thermal Energies -2792.336542 Eh
Sum of electronic and thermal Enthalpies -2792.335598 Eh
Sum of electronic and thermal Free Energies -2792.436488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2712 4.3912 -2.0870 4.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9306 -208.9085 -192.1033 10.8456 9.1592 -15.0682

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