GENERAL INFO

Title: 000100862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 N 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: -1845.05554037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0387 2.5818 0.8988 5.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9510 -156.6129 -180.4099 5.2778 1.8271 -5.6683

JOB |

Energies

Energy Value Units
SCF Done: -1845.05550192 Eh
Zero-point correction 0.349289 Eh
Thermal correction to Energy 0.379621 Eh
Thermal correction to Enthalpy 0.380565 Eh
Thermal correction to Gibbs Free Energy 0.279683 Eh
Sum of electronic and zero-point Energies -1844.706213 Eh
Sum of electronic and thermal Energies -1844.675881 Eh
Sum of electronic and thermal Enthalpies -1844.674937 Eh
Sum of electronic and thermal Free Energies -1844.775819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2222 1.7758 -1.5635 5.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0452 -154.4688 -181.9986 -2.1644 2.7699 -0.8292

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