GENERAL INFO

Title: 000155430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96063
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: -1548.91607534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2166 1.6235 0.7667 3.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5497 -113.7007 -105.5149 13.5929 -1.7249 7.5598

JOB |

Energies

Energy Value Units
SCF Done: -1548.91603612 Eh
Zero-point correction 0.177364 Eh
Thermal correction to Energy 0.191794 Eh
Thermal correction to Enthalpy 0.192738 Eh
Thermal correction to Gibbs Free Energy 0.133932 Eh
Sum of electronic and zero-point Energies -1548.738672 Eh
Sum of electronic and thermal Energies -1548.724243 Eh
Sum of electronic and thermal Enthalpies -1548.723298 Eh
Sum of electronic and thermal Free Energies -1548.782105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2464 -1.6642 -0.5127 3.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1553 -111.3134 -107.4465 -11.9584 4.0313 8.6320

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