GENERAL INFO

Title: 000241687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2O
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: -992.290607298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3186 3.6368 -0.5212 3.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2056 -79.7857 -87.1585 0.6145 1.7454 -2.9004

JOB |

Energies

Energy Value Units
SCF Done: -992.290622342 Eh
Zero-point correction 0.164292 Eh
Thermal correction to Energy 0.175925 Eh
Thermal correction to Enthalpy 0.176869 Eh
Thermal correction to Gibbs Free Energy 0.125811 Eh
Sum of electronic and zero-point Energies -992.126330 Eh
Sum of electronic and thermal Energies -992.114698 Eh
Sum of electronic and thermal Enthalpies -992.113754 Eh
Sum of electronic and thermal Free Energies -992.164812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5894 -3.6352 0.1990 3.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2466 -77.2192 -88.1425 1.3954 -0.7780 1.6362

Report data Creative Commons License
This HTML file Creative Commons License