GENERAL INFO

Title: 000237914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN2O2
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: -1144.87027974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1172 -2.0333 1.9587 2.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8397 -101.0356 -100.2330 5.7272 2.0987 -3.7449

JOB |

Energies

Energy Value Units
SCF Done: -1144.87028192 Eh
Zero-point correction 0.203588 Eh
Thermal correction to Energy 0.218284 Eh
Thermal correction to Enthalpy 0.219228 Eh
Thermal correction to Gibbs Free Energy 0.160824 Eh
Sum of electronic and zero-point Energies -1144.666694 Eh
Sum of electronic and thermal Energies -1144.651998 Eh
Sum of electronic and thermal Enthalpies -1144.651054 Eh
Sum of electronic and thermal Free Energies -1144.709458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2068 2.0520 -1.9317 2.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1748 -101.5336 -100.3102 -6.9663 -1.4200 -3.8375

Report data Creative Commons License
This HTML file Creative Commons License