GENERAL INFO

Title: 000083960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 2 N 2 O 11
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: -2514.73165560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0708 -2.3022 0.4000 10.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2671 -213.0396 -202.9616 31.2162 12.8994 1.3464

JOB |

Energies

Energy Value Units
SCF Done: -2514.73175141 Eh
Zero-point correction 0.374925 Eh
Thermal correction to Energy 0.407321 Eh
Thermal correction to Enthalpy 0.408265 Eh
Thermal correction to Gibbs Free Energy 0.304494 Eh
Sum of electronic and zero-point Energies -2514.356827 Eh
Sum of electronic and thermal Energies -2514.324431 Eh
Sum of electronic and thermal Enthalpies -2514.323487 Eh
Sum of electronic and thermal Free Energies -2514.427257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2059 -1.6479 0.1116 10.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7016 -215.5042 -202.3499 35.0502 10.9786 3.3566

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