GENERAL INFO

Title: 000214640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6ClNO3
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: -1124.25572249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2511 6.9932 -0.0004 6.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8563 -89.5758 -94.3037 -8.3890 0.0015 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1124.25571753 Eh
Zero-point correction 0.141029 Eh
Thermal correction to Energy 0.153430 Eh
Thermal correction to Enthalpy 0.154374 Eh
Thermal correction to Gibbs Free Energy 0.101545 Eh
Sum of electronic and zero-point Energies -1124.114689 Eh
Sum of electronic and thermal Energies -1124.102288 Eh
Sum of electronic and thermal Enthalpies -1124.101343 Eh
Sum of electronic and thermal Free Energies -1124.154173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0835 -6.9974 0.0004 6.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5030 -90.3913 -94.3035 11.0094 -0.0017 -0.0034

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