GENERAL INFO

Title: 000150080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 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: -1544.27773223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2935 -3.6754 0.0029 4.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4027 -115.3021 -96.9941 -14.3652 -0.0004 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1544.27771276 Eh
Zero-point correction 0.101782 Eh
Thermal correction to Energy 0.114075 Eh
Thermal correction to Enthalpy 0.115019 Eh
Thermal correction to Gibbs Free Energy 0.061612 Eh
Sum of electronic and zero-point Energies -1544.175931 Eh
Sum of electronic and thermal Energies -1544.163638 Eh
Sum of electronic and thermal Enthalpies -1544.162694 Eh
Sum of electronic and thermal Free Energies -1544.216101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3949 3.5818 -0.0029 4.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2084 -115.5451 -96.9937 15.6191 -0.0002 0.0027

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