GENERAL INFO

Title: 000291873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClNO2
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: -1050.26981788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2779 1.0980 0.6432 1.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6650 -91.7617 -95.7772 9.6710 0.7869 -8.9191

JOB |

Energies

Energy Value Units
SCF Done: -1050.26983855 Eh
Zero-point correction 0.156659 Eh
Thermal correction to Energy 0.169840 Eh
Thermal correction to Enthalpy 0.170784 Eh
Thermal correction to Gibbs Free Energy 0.114201 Eh
Sum of electronic and zero-point Energies -1050.113180 Eh
Sum of electronic and thermal Energies -1050.099999 Eh
Sum of electronic and thermal Enthalpies -1050.099055 Eh
Sum of electronic and thermal Free Energies -1050.155638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1780 1.2356 0.5803 1.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3183 -95.0842 -94.6911 8.1675 -0.5814 -9.2222

Report data Creative Commons License
This HTML file Creative Commons License