GENERAL INFO

Title: 000255469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClN2O2
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: -1143.58642975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9732 5.3217 -1.0837 5.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7816 -116.0510 -98.4221 6.7403 -4.0898 3.1703

JOB |

Energies

Energy Value Units
SCF Done: -1143.58634513 Eh
Zero-point correction 0.179625 Eh
Thermal correction to Energy 0.193955 Eh
Thermal correction to Enthalpy 0.194899 Eh
Thermal correction to Gibbs Free Energy 0.138007 Eh
Sum of electronic and zero-point Energies -1143.406720 Eh
Sum of electronic and thermal Energies -1143.392390 Eh
Sum of electronic and thermal Enthalpies -1143.391446 Eh
Sum of electronic and thermal Free Energies -1143.448338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3223 -5.6183 0.2814 5.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3144 -116.2648 -98.0852 3.8296 1.9231 1.4456

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