GENERAL INFO

Title: 000093341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 2 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: -1527.85317671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1803 -1.0623 -0.0504 2.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6633 -102.0749 -108.3320 2.0325 -0.1900 0.5277

JOB |

Energies

Energy Value Units
SCF Done: -1527.85318520 Eh
Zero-point correction 0.166767 Eh
Thermal correction to Energy 0.181212 Eh
Thermal correction to Enthalpy 0.182156 Eh
Thermal correction to Gibbs Free Energy 0.122362 Eh
Sum of electronic and zero-point Energies -1527.686418 Eh
Sum of electronic and thermal Energies -1527.671973 Eh
Sum of electronic and thermal Enthalpies -1527.671029 Eh
Sum of electronic and thermal Free Energies -1527.730823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1998 1.0221 0.0335 2.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8240 -101.9497 -108.3657 -2.0214 -0.0814 0.1678

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