GENERAL INFO

Title: 000227249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClNO3
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: -1125.43749235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0474 -1.4346 0.0045 4.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8074 -83.6916 -96.5043 8.3952 0.0276 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1125.43751448 Eh
Zero-point correction 0.161836 Eh
Thermal correction to Energy 0.175755 Eh
Thermal correction to Enthalpy 0.176699 Eh
Thermal correction to Gibbs Free Energy 0.118741 Eh
Sum of electronic and zero-point Energies -1125.275679 Eh
Sum of electronic and thermal Energies -1125.261760 Eh
Sum of electronic and thermal Enthalpies -1125.260815 Eh
Sum of electronic and thermal Free Energies -1125.318773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1232 -1.2001 0.0045 4.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9787 -84.5729 -96.5041 12.5202 0.0260 -0.0036

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