GENERAL INFO

Title: 000190114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Cl 3 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: -2867.90377131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7708 -4.6366 2.2391 5.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3499 -195.7351 -218.7964 10.2095 -0.1150 -11.7341

JOB |

Energies

Energy Value Units
SCF Done: -2867.90369063 Eh
Zero-point correction 0.391353 Eh
Thermal correction to Energy 0.423546 Eh
Thermal correction to Enthalpy 0.424490 Eh
Thermal correction to Gibbs Free Energy 0.325503 Eh
Sum of electronic and zero-point Energies -2867.512338 Eh
Sum of electronic and thermal Energies -2867.480145 Eh
Sum of electronic and thermal Enthalpies -2867.479201 Eh
Sum of electronic and thermal Free Energies -2867.578187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4743 4.7552 -1.5239 5.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9386 -196.3038 -219.0340 12.4929 -8.4909 -9.2347

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