GENERAL INFO

Title: 000238512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN2O
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: -1106.51250156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5261 2.1110 1.3417 2.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8145 -101.1644 -98.8972 -7.8321 -7.0946 -1.2463

JOB |

Energies

Energy Value Units
SCF Done: -1106.51253456 Eh
Zero-point correction 0.181937 Eh
Thermal correction to Energy 0.195348 Eh
Thermal correction to Enthalpy 0.196292 Eh
Thermal correction to Gibbs Free Energy 0.139275 Eh
Sum of electronic and zero-point Energies -1106.330597 Eh
Sum of electronic and thermal Energies -1106.317186 Eh
Sum of electronic and thermal Enthalpies -1106.316242 Eh
Sum of electronic and thermal Free Energies -1106.373259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2787 -2.0566 1.4919 2.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9453 -97.4417 -100.7020 9.1470 -5.9761 1.5283

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