GENERAL INFO

Title: 000227314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143310
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: -1052.48380634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1314 -1.4079 0.2587 1.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7035 -91.8516 -98.5378 3.1966 0.5752 -0.4752

JOB |

Energies

Energy Value Units
SCF Done: -1052.48378853 Eh
Zero-point correction 0.190204 Eh
Thermal correction to Energy 0.202806 Eh
Thermal correction to Enthalpy 0.203750 Eh
Thermal correction to Gibbs Free Energy 0.149548 Eh
Sum of electronic and zero-point Energies -1052.293584 Eh
Sum of electronic and thermal Energies -1052.280982 Eh
Sum of electronic and thermal Enthalpies -1052.280038 Eh
Sum of electronic and thermal Free Energies -1052.334241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9021 -1.5860 0.0167 1.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0385 -93.3832 -98.6182 -1.3762 0.0816 -0.0471

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