GENERAL INFO

Title: 000233140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClN2O
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: -1068.45019578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1842 2.1831 0.5433 4.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6146 -100.7024 -92.5467 -1.2598 5.1034 3.4788

JOB |

Energies

Energy Value Units
SCF Done: -1068.45011765 Eh
Zero-point correction 0.175310 Eh
Thermal correction to Energy 0.188607 Eh
Thermal correction to Enthalpy 0.189551 Eh
Thermal correction to Gibbs Free Energy 0.134447 Eh
Sum of electronic and zero-point Energies -1068.274808 Eh
Sum of electronic and thermal Energies -1068.261511 Eh
Sum of electronic and thermal Enthalpies -1068.260567 Eh
Sum of electronic and thermal Free Energies -1068.315670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1516 0.0442 2.3088 4.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9487 -94.3255 -98.8310 -5.6952 -0.1534 5.2397

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