GENERAL INFO

Title: 000197225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 N 2 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: -1256.79748819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7067 -2.5145 1.5259 5.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1602 -99.9450 -109.2340 -10.0767 -1.4518 -0.5214

JOB |

Energies

Energy Value Units
SCF Done: -1256.79747025 Eh
Zero-point correction 0.188188 Eh
Thermal correction to Energy 0.204402 Eh
Thermal correction to Enthalpy 0.205346 Eh
Thermal correction to Gibbs Free Energy 0.142254 Eh
Sum of electronic and zero-point Energies -1256.609282 Eh
Sum of electronic and thermal Energies -1256.593069 Eh
Sum of electronic and thermal Enthalpies -1256.592125 Eh
Sum of electronic and thermal Free Energies -1256.655216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6336 2.9479 0.8010 5.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8641 -99.6564 -108.8653 -7.6739 4.5294 -2.0483

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