GENERAL INFO

Title: 000211585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN2O
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: -1031.60963893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4423 0.7879 -0.0764 3.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4337 -84.2986 -91.5766 1.4589 -0.3170 0.2400

JOB |

Energies

Energy Value Units
SCF Done: -1031.60968216 Eh
Zero-point correction 0.193262 Eh
Thermal correction to Energy 0.205769 Eh
Thermal correction to Enthalpy 0.206713 Eh
Thermal correction to Gibbs Free Energy 0.152707 Eh
Sum of electronic and zero-point Energies -1031.416420 Eh
Sum of electronic and thermal Energies -1031.403913 Eh
Sum of electronic and thermal Enthalpies -1031.402969 Eh
Sum of electronic and thermal Free Energies -1031.456976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3811 -1.0216 0.0073 3.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6388 -84.2814 -91.5969 -1.6541 0.0482 -0.0013

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