GENERAL INFO

Title: 000100671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 Cl 2 N 1 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: -2352.10181326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6152 -1.6118 4.0860 4.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7843 -214.8749 -197.1619 -8.0139 3.3029 0.8639

JOB |

Energies

Energy Value Units
SCF Done: -2352.10179629 Eh
Zero-point correction 0.441280 Eh
Thermal correction to Energy 0.477226 Eh
Thermal correction to Enthalpy 0.478170 Eh
Thermal correction to Gibbs Free Energy 0.360236 Eh
Sum of electronic and zero-point Energies -2351.660517 Eh
Sum of electronic and thermal Energies -2351.624571 Eh
Sum of electronic and thermal Enthalpies -2351.623626 Eh
Sum of electronic and thermal Free Energies -2351.741561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6203 2.1826 -3.8110 4.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3584 -193.5947 -197.5974 16.3371 0.5455 -2.3203

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