GENERAL INFO

Title: 000066323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 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: -1048.05607982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1169 5.2622 0.0025 5.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7228 -81.6797 -80.5939 4.0785 -0.0016 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1048.05606461 Eh
Zero-point correction 0.127085 Eh
Thermal correction to Energy 0.138001 Eh
Thermal correction to Enthalpy 0.138945 Eh
Thermal correction to Gibbs Free Energy 0.089266 Eh
Sum of electronic and zero-point Energies -1047.928979 Eh
Sum of electronic and thermal Energies -1047.918064 Eh
Sum of electronic and thermal Enthalpies -1047.917119 Eh
Sum of electronic and thermal Free Energies -1047.966799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9415 5.2963 0.0025 5.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3568 -81.7073 -80.5939 5.1458 -0.0007 -0.0009

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