GENERAL INFO

Title: 000248044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2
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: -917.235351345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0210 3.5965 -1.2906 3.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0846 -71.3773 -79.6151 4.0125 -7.5707 0.3418

JOB |

Energies

Energy Value Units
SCF Done: -917.235355456 Eh
Zero-point correction 0.162056 Eh
Thermal correction to Energy 0.172611 Eh
Thermal correction to Enthalpy 0.173556 Eh
Thermal correction to Gibbs Free Energy 0.124793 Eh
Sum of electronic and zero-point Energies -917.073300 Eh
Sum of electronic and thermal Energies -917.062744 Eh
Sum of electronic and thermal Enthalpies -917.061800 Eh
Sum of electronic and thermal Free Energies -917.110563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9438 3.4912 1.6009 3.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2451 -71.9970 -79.2126 -1.8166 -7.1711 0.2888

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