GENERAL INFO

Title: 000123477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1468.16560462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6411 4.3771 0.0050 4.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7300 -87.7319 -86.0836 0.2206 0.0561 -0.0196

JOB |

Energies

Energy Value Units
SCF Done: -1468.16562157 Eh
Zero-point correction 0.089838 Eh
Thermal correction to Energy 0.100511 Eh
Thermal correction to Enthalpy 0.101455 Eh
Thermal correction to Gibbs Free Energy 0.051474 Eh
Sum of electronic and zero-point Energies -1468.075784 Eh
Sum of electronic and thermal Energies -1468.065110 Eh
Sum of electronic and thermal Enthalpies -1468.064166 Eh
Sum of electronic and thermal Free Energies -1468.114148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3862 -4.4071 -0.0021 4.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6977 -89.6365 -86.0837 -1.8848 -0.0521 -0.0236

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