GENERAL INFO

Title: 000284707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179705
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: -1068.49759514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7996 0.5781 2.0839 2.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3710 -87.0728 -94.7042 -17.3657 0.3914 -1.5399

JOB |

Energies

Energy Value Units
SCF Done: -1068.49759299 Eh
Zero-point correction 0.177845 Eh
Thermal correction to Energy 0.190529 Eh
Thermal correction to Enthalpy 0.191473 Eh
Thermal correction to Gibbs Free Energy 0.137987 Eh
Sum of electronic and zero-point Energies -1068.319748 Eh
Sum of electronic and thermal Energies -1068.307064 Eh
Sum of electronic and thermal Enthalpies -1068.306120 Eh
Sum of electronic and thermal Free Energies -1068.359606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9487 0.1910 2.0931 2.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1465 -85.8730 -96.0907 -17.1665 -1.8801 -0.8639

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