GENERAL INFO

Title: 000129618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 1 N 1 O 10
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: -1888.20501632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1045 -0.9046 -0.2257 0.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4521 -154.1203 -181.0087 -1.6224 4.7592 -1.7392

JOB |

Energies

Energy Value Units
SCF Done: -1888.20505703 Eh
Zero-point correction 0.376801 Eh
Thermal correction to Energy 0.408428 Eh
Thermal correction to Enthalpy 0.409373 Eh
Thermal correction to Gibbs Free Energy 0.308195 Eh
Sum of electronic and zero-point Energies -1887.828256 Eh
Sum of electronic and thermal Energies -1887.796629 Eh
Sum of electronic and thermal Enthalpies -1887.795685 Eh
Sum of electronic and thermal Free Energies -1887.896862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2342 -0.8911 0.1797 0.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7509 -157.4210 -180.2881 6.9308 5.9752 1.1604

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