GENERAL INFO

Title: 000001640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -977.518863498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5109 -0.2542 -0.6176 0.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7960 -81.9762 -88.5159 -4.1717 -2.7614 -1.5382

JOB |

Energies

Energy Value Units
SCF Done: -977.518744919 Eh
Zero-point correction 0.198552 Eh
Thermal correction to Energy 0.211728 Eh
Thermal correction to Enthalpy 0.212673 Eh
Thermal correction to Gibbs Free Energy 0.156388 Eh
Sum of electronic and zero-point Energies -977.320193 Eh
Sum of electronic and thermal Energies -977.307016 Eh
Sum of electronic and thermal Enthalpies -977.306072 Eh
Sum of electronic and thermal Free Energies -977.362357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6490 -0.5086 -0.1662 0.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4238 -84.6610 -84.0421 -6.9780 -0.9569 -2.3343

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