GENERAL INFO

Title: 000292024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO
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: -1015.57984517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0490 2.4346 0.3718 2.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3045 -101.4903 -89.7977 -9.7305 0.3064 3.5282

JOB |

Energies

Energy Value Units
SCF Done: -1015.57982211 Eh
Zero-point correction 0.204935 Eh
Thermal correction to Energy 0.217887 Eh
Thermal correction to Enthalpy 0.218831 Eh
Thermal correction to Gibbs Free Energy 0.165776 Eh
Sum of electronic and zero-point Energies -1015.374887 Eh
Sum of electronic and thermal Energies -1015.361936 Eh
Sum of electronic and thermal Enthalpies -1015.360991 Eh
Sum of electronic and thermal Free Energies -1015.414046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0543 -2.6486 0.3850 2.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6170 -92.5447 -89.7230 -15.8927 -1.5006 -2.8347

Report data Creative Commons License
This HTML file Creative Commons License