GENERAL INFO

Title: 000207376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 2 O 1
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: -1030.40262911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6447 -1.1106 0.9683 2.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1338 -89.0942 -86.8163 -9.1927 -6.2533 -2.2533

JOB |

Energies

Energy Value Units
SCF Done: -1030.40265322 Eh
Zero-point correction 0.171893 Eh
Thermal correction to Energy 0.183854 Eh
Thermal correction to Enthalpy 0.184798 Eh
Thermal correction to Gibbs Free Energy 0.131166 Eh
Sum of electronic and zero-point Energies -1030.230761 Eh
Sum of electronic and thermal Energies -1030.218800 Eh
Sum of electronic and thermal Enthalpies -1030.217855 Eh
Sum of electronic and thermal Free Energies -1030.271487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4729 -0.3864 -1.5990 2.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6167 -83.0311 -85.4532 11.6080 4.4633 0.1505

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