GENERAL INFO

Title: 000246563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClNO
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: -1052.44249191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1841 -3.2960 -0.1859 3.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1975 -89.8404 -93.5375 12.7491 1.7023 -2.4264

JOB |

Energies

Energy Value Units
SCF Done: -1052.44245348 Eh
Zero-point correction 0.188273 Eh
Thermal correction to Energy 0.201400 Eh
Thermal correction to Enthalpy 0.202345 Eh
Thermal correction to Gibbs Free Energy 0.147016 Eh
Sum of electronic and zero-point Energies -1052.254181 Eh
Sum of electronic and thermal Energies -1052.241053 Eh
Sum of electronic and thermal Enthalpies -1052.240109 Eh
Sum of electronic and thermal Free Energies -1052.295438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5604 2.9812 0.9900 3.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2344 -84.6565 -94.6862 -10.9864 -4.5368 -0.8073

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