GENERAL INFO

Title: 000260178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO3
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: -1241.97456959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7307 -4.3823 -0.4833 5.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4549 -123.8433 -114.2064 -2.9099 5.3822 2.7484

JOB |

Energies

Energy Value Units
SCF Done: -1241.97466645 Eh
Zero-point correction 0.224797 Eh
Thermal correction to Energy 0.241596 Eh
Thermal correction to Enthalpy 0.242540 Eh
Thermal correction to Gibbs Free Energy 0.178683 Eh
Sum of electronic and zero-point Energies -1241.749870 Eh
Sum of electronic and thermal Energies -1241.733071 Eh
Sum of electronic and thermal Enthalpies -1241.732126 Eh
Sum of electronic and thermal Free Energies -1241.795983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6559 -4.2683 1.2730 5.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1352 -123.4881 -113.3354 4.0516 4.8975 -1.3220

Report data Creative Commons License
This HTML file Creative Commons License