GENERAL INFO

Title: 000255113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156793
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: -992.338266727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7317 -1.0175 1.9524 2.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8908 -84.4701 -86.8969 -6.9782 3.9417 0.4022

JOB |

Energies

Energy Value Units
SCF Done: -992.338247594 Eh
Zero-point correction 0.164962 Eh
Thermal correction to Energy 0.176784 Eh
Thermal correction to Enthalpy 0.177728 Eh
Thermal correction to Gibbs Free Energy 0.125581 Eh
Sum of electronic and zero-point Energies -992.173286 Eh
Sum of electronic and thermal Energies -992.161464 Eh
Sum of electronic and thermal Enthalpies -992.160519 Eh
Sum of electronic and thermal Free Energies -992.212667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5467 1.5411 1.6459 2.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2142 -84.4083 -86.0528 -8.9281 -3.2365 -0.5725

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