GENERAL INFO

Title: 000231829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClNO3
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: -1049.25387149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8021 -0.4135 -0.0506 3.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6421 -83.3682 -82.3923 3.7738 -0.2805 0.0609

JOB |

Energies

Energy Value Units
SCF Done: -1049.25390136 Eh
Zero-point correction 0.148609 Eh
Thermal correction to Energy 0.160861 Eh
Thermal correction to Enthalpy 0.161805 Eh
Thermal correction to Gibbs Free Energy 0.109242 Eh
Sum of electronic and zero-point Energies -1049.105293 Eh
Sum of electronic and thermal Energies -1049.093041 Eh
Sum of electronic and thermal Enthalpies -1049.092096 Eh
Sum of electronic and thermal Free Energies -1049.144660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6562 1.1236 -0.0013 3.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6426 -81.9362 -82.3851 2.4818 0.0116 0.0010

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