GENERAL INFO

Title: 000140950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 N 2
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: -993.336251379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1413 2.8315 -0.1217 5.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0647 -74.6316 -94.6478 -2.6650 -0.2044 -0.1071

JOB |

Energies

Energy Value Units
SCF Done: -993.336264655 Eh
Zero-point correction 0.173575 Eh
Thermal correction to Energy 0.185025 Eh
Thermal correction to Enthalpy 0.185969 Eh
Thermal correction to Gibbs Free Energy 0.134859 Eh
Sum of electronic and zero-point Energies -993.162689 Eh
Sum of electronic and thermal Energies -993.151240 Eh
Sum of electronic and thermal Enthalpies -993.150296 Eh
Sum of electronic and thermal Free Energies -993.201406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2739 2.6303 -0.0016 5.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3264 -74.1293 -94.6566 -0.5157 -0.0005 -0.0075

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