GENERAL INFO

Title: 000087002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 2 N 1 O 4
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: -1661.16084192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1004 0.7417 -1.3164 1.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1125 -114.6718 -115.6703 -3.8267 11.0523 0.4277

JOB |

Energies

Energy Value Units
SCF Done: -1661.16081695 Eh
Zero-point correction 0.178864 Eh
Thermal correction to Energy 0.195719 Eh
Thermal correction to Enthalpy 0.196663 Eh
Thermal correction to Gibbs Free Energy 0.129761 Eh
Sum of electronic and zero-point Energies -1660.981953 Eh
Sum of electronic and thermal Energies -1660.965098 Eh
Sum of electronic and thermal Enthalpies -1660.964154 Eh
Sum of electronic and thermal Free Energies -1661.031056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1335 -0.5346 1.4109 1.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7512 -116.4091 -111.2707 4.7822 -8.6469 2.3532

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