GENERAL INFO

Title: 000101439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 O 1
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: -938.303631909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3988 -1.5264 0.3954 1.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9143 -83.1631 -79.7054 6.9484 -0.1922 1.2954

JOB |

Energies

Energy Value Units
SCF Done: -938.303606811 Eh
Zero-point correction 0.172302 Eh
Thermal correction to Energy 0.183681 Eh
Thermal correction to Enthalpy 0.184626 Eh
Thermal correction to Gibbs Free Energy 0.132377 Eh
Sum of electronic and zero-point Energies -938.131305 Eh
Sum of electronic and thermal Energies -938.119925 Eh
Sum of electronic and thermal Enthalpies -938.118981 Eh
Sum of electronic and thermal Free Energies -938.171230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1910 -1.5516 -0.4478 1.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7873 -81.4049 -79.8202 -9.8067 -1.1940 -1.2444

Report data Creative Commons License
This HTML file Creative Commons License