GENERAL INFO

Title: 000105722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 N 1 O 3
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: -1547.84068808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0969 -2.7830 1.7717 3.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9041 -99.0928 -103.4005 14.6294 3.6087 -1.4085

JOB |

Energies

Energy Value Units
SCF Done: -1547.84062977 Eh
Zero-point correction 0.166252 Eh
Thermal correction to Energy 0.182108 Eh
Thermal correction to Enthalpy 0.183052 Eh
Thermal correction to Gibbs Free Energy 0.121147 Eh
Sum of electronic and zero-point Energies -1547.674377 Eh
Sum of electronic and thermal Energies -1547.658522 Eh
Sum of electronic and thermal Enthalpies -1547.657577 Eh
Sum of electronic and thermal Free Energies -1547.719483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3813 2.5625 1.7443 3.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7832 -96.1218 -103.5048 14.6761 -3.3491 1.1742

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