GENERAL INFO

Title: 000176807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2 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: -993.488898649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7103 1.9652 -2.6076 3.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4629 -79.3254 -81.5147 -1.8985 -5.7507 -6.8710

JOB |

Energies

Energy Value Units
SCF Done: -993.488874299 Eh
Zero-point correction 0.184855 Eh
Thermal correction to Energy 0.198304 Eh
Thermal correction to Enthalpy 0.199249 Eh
Thermal correction to Gibbs Free Energy 0.143121 Eh
Sum of electronic and zero-point Energies -993.304019 Eh
Sum of electronic and thermal Energies -993.290570 Eh
Sum of electronic and thermal Enthalpies -993.289626 Eh
Sum of electronic and thermal Free Energies -993.345753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8908 -2.6793 -1.7873 3.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7527 -74.0789 -85.9117 -0.6071 5.6571 4.5351

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