GENERAL INFO

Title: 000176897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 1 O 1
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: -976.352274567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5632 3.6766 -1.7792 4.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4395 -80.5409 -84.9693 -3.4184 7.3694 -1.4937

JOB |

Energies

Energy Value Units
SCF Done: -976.352256595 Eh
Zero-point correction 0.178744 Eh
Thermal correction to Energy 0.189994 Eh
Thermal correction to Enthalpy 0.190938 Eh
Thermal correction to Gibbs Free Energy 0.140472 Eh
Sum of electronic and zero-point Energies -976.173513 Eh
Sum of electronic and thermal Energies -976.162262 Eh
Sum of electronic and thermal Enthalpies -976.161318 Eh
Sum of electronic and thermal Free Energies -976.211785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3126 3.6853 1.9553 4.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6407 -82.0535 -83.5776 1.2878 7.0323 1.2232

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