GENERAL INFO

Title: 000007551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -1548.86594728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1449 1.4213 0.0987 1.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0433 -109.9697 -98.3436 4.4823 1.0130 -2.1647

JOB |

Energies

Energy Value Units
SCF Done: -1548.86589374 Eh
Zero-point correction 0.175662 Eh
Thermal correction to Energy 0.191690 Eh
Thermal correction to Enthalpy 0.192635 Eh
Thermal correction to Gibbs Free Energy 0.126405 Eh
Sum of electronic and zero-point Energies -1548.690232 Eh
Sum of electronic and thermal Energies -1548.674203 Eh
Sum of electronic and thermal Enthalpies -1548.673259 Eh
Sum of electronic and thermal Free Energies -1548.739489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1854 -1.4102 0.1656 1.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8649 -109.9252 -97.9275 -4.5807 0.1362 0.0328

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