GENERAL INFO

Title: 000239963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNO3
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: -1087.42809594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3344 -4.3631 0.1174 4.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9033 -90.4150 -89.2224 -0.6008 0.0735 -0.0754

JOB |

Energies

Energy Value Units
SCF Done: -1087.42807056 Eh
Zero-point correction 0.156323 Eh
Thermal correction to Energy 0.168653 Eh
Thermal correction to Enthalpy 0.169597 Eh
Thermal correction to Gibbs Free Energy 0.116827 Eh
Sum of electronic and zero-point Energies -1087.271748 Eh
Sum of electronic and thermal Energies -1087.259418 Eh
Sum of electronic and thermal Enthalpies -1087.258473 Eh
Sum of electronic and thermal Free Energies -1087.311244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5686 3.5451 0.0021 4.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4149 -85.9153 -89.2275 -3.9443 -0.0012 -0.0052

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