GENERAL INFO

Title: 000279789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13ClN2O
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: -994.740700777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9280 0.0613 0.5738 3.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3378 -86.0359 -82.6909 -5.2506 -4.8656 1.3390

JOB |

Energies

Energy Value Units
SCF Done: -994.740708403 Eh
Zero-point correction 0.211962 Eh
Thermal correction to Energy 0.224020 Eh
Thermal correction to Enthalpy 0.224964 Eh
Thermal correction to Gibbs Free Energy 0.174185 Eh
Sum of electronic and zero-point Energies -994.528746 Eh
Sum of electronic and thermal Energies -994.516688 Eh
Sum of electronic and thermal Enthalpies -994.515744 Eh
Sum of electronic and thermal Free Energies -994.566523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9574 -0.2737 0.1626 3.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9678 -87.2498 -80.9697 -3.7342 4.9695 0.3942

Report data Creative Commons License
This HTML file Creative Commons License