GENERAL INFO

Title: 000214755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO2
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: -1091.93674406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8072 0.2384 -0.1897 0.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7455 -89.6893 -96.9090 11.0607 0.6029 -5.1704

JOB |

Energies

Energy Value Units
SCF Done: -1091.93672144 Eh
Zero-point correction 0.231538 Eh
Thermal correction to Energy 0.246888 Eh
Thermal correction to Enthalpy 0.247832 Eh
Thermal correction to Gibbs Free Energy 0.186441 Eh
Sum of electronic and zero-point Energies -1091.705184 Eh
Sum of electronic and thermal Energies -1091.689833 Eh
Sum of electronic and thermal Enthalpies -1091.688889 Eh
Sum of electronic and thermal Free Energies -1091.750280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8389 0.1756 0.0982 0.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0894 -90.8930 -94.9965 -9.4632 1.2763 7.6598

Report data Creative Commons License
This HTML file Creative Commons License