GENERAL INFO

Title: 000080343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 2 O 2
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: -1029.36469386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4245 -2.1660 0.5167 8.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3829 -82.4032 -81.9996 5.1160 0.3447 -1.6402

JOB |

Energies

Energy Value Units
SCF Done: -1029.36467773 Eh
Zero-point correction 0.162204 Eh
Thermal correction to Energy 0.174799 Eh
Thermal correction to Enthalpy 0.175743 Eh
Thermal correction to Gibbs Free Energy 0.122818 Eh
Sum of electronic and zero-point Energies -1029.202474 Eh
Sum of electronic and thermal Energies -1029.189879 Eh
Sum of electronic and thermal Enthalpies -1029.188935 Eh
Sum of electronic and thermal Free Energies -1029.241860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2385 -2.8140 0.3676 8.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2508 -79.2299 -83.2402 -5.1828 2.0171 1.1268

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