GENERAL INFO

Title: 000094921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61422
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: -977.552304045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3585 0.2871 -0.3425 2.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6580 -83.4333 -84.9637 6.9700 2.0761 3.2286

JOB |

Energies

Energy Value Units
SCF Done: -977.552347367 Eh
Zero-point correction 0.200034 Eh
Thermal correction to Energy 0.212824 Eh
Thermal correction to Enthalpy 0.213768 Eh
Thermal correction to Gibbs Free Energy 0.157011 Eh
Sum of electronic and zero-point Energies -977.352313 Eh
Sum of electronic and thermal Energies -977.339523 Eh
Sum of electronic and thermal Enthalpies -977.338579 Eh
Sum of electronic and thermal Free Energies -977.395336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2716 0.5102 -0.5824 2.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5626 -86.0216 -82.6706 6.2647 2.9212 4.0606

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