GENERAL INFO

Title: 000091739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 2 N 1 O 2
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: -1508.47473279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5123 2.7090 -1.4185 3.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5110 -84.8827 -105.2480 -2.2075 -4.6201 4.5940

JOB |

Energies

Energy Value Units
SCF Done: -1508.47474356 Eh
Zero-point correction 0.126315 Eh
Thermal correction to Energy 0.139040 Eh
Thermal correction to Enthalpy 0.139985 Eh
Thermal correction to Gibbs Free Energy 0.085582 Eh
Sum of electronic and zero-point Energies -1508.348429 Eh
Sum of electronic and thermal Energies -1508.335703 Eh
Sum of electronic and thermal Enthalpies -1508.334759 Eh
Sum of electronic and thermal Free Energies -1508.389162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3330 -2.8050 1.4119 3.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6065 -84.9413 -105.3532 1.1821 4.4243 5.1524

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