GENERAL INFO

Title: 000083940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 2 N 2 O 6
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: -1983.22334265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9219 2.6548 -3.4469 7.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0628 -153.2825 -148.9019 -2.0670 -3.4416 -10.2234

JOB |

Energies

Energy Value Units
SCF Done: -1983.22343542 Eh
Zero-point correction 0.263666 Eh
Thermal correction to Energy 0.287506 Eh
Thermal correction to Enthalpy 0.288451 Eh
Thermal correction to Gibbs Free Energy 0.204302 Eh
Sum of electronic and zero-point Energies -1982.959769 Eh
Sum of electronic and thermal Energies -1982.935929 Eh
Sum of electronic and thermal Enthalpies -1982.934985 Eh
Sum of electronic and thermal Free Energies -1983.019133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2512 2.8526 -2.6050 7.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9515 -151.0252 -151.2241 -2.1704 -2.5369 -10.0642

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