GENERAL INFO

Title: 000092556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60040
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: -2352.10186416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9507 -0.0145 -1.8564 4.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6549 -202.4497 -195.5070 -9.3544 2.3828 9.1011

JOB |

Energies

Energy Value Units
SCF Done: -2352.10175334 Eh
Zero-point correction 0.442382 Eh
Thermal correction to Energy 0.477597 Eh
Thermal correction to Enthalpy 0.478541 Eh
Thermal correction to Gibbs Free Energy 0.368559 Eh
Sum of electronic and zero-point Energies -2351.659371 Eh
Sum of electronic and thermal Energies -2351.624157 Eh
Sum of electronic and thermal Enthalpies -2351.623213 Eh
Sum of electronic and thermal Free Energies -2351.733194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6819 -0.9689 2.1343 4.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7167 -198.9226 -193.3366 9.2127 3.4030 -7.4916

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