GENERAL INFO

Title: 000006301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 2 N 1 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: -1434.52194374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0742 0.8379 -0.0001 1.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8612 -96.0342 -97.0218 -6.5920 0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1434.52194607 Eh
Zero-point correction 0.144138 Eh
Thermal correction to Energy 0.156620 Eh
Thermal correction to Enthalpy 0.157564 Eh
Thermal correction to Gibbs Free Energy 0.104764 Eh
Sum of electronic and zero-point Energies -1434.377808 Eh
Sum of electronic and thermal Energies -1434.365326 Eh
Sum of electronic and thermal Enthalpies -1434.364382 Eh
Sum of electronic and thermal Free Energies -1434.417182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1371 0.7512 0.0001 1.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0923 -97.1916 -97.0220 5.4258 0.0006 -0.0002

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