GENERAL INFO

Title: 000041973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1052.43589728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7661 -3.6145 0.6487 5.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9282 -97.9337 -90.0107 0.0093 0.0121 -2.7428

JOB |

Energies

Energy Value Units
SCF Done: -1052.43590012 Eh
Zero-point correction 0.187907 Eh
Thermal correction to Energy 0.201146 Eh
Thermal correction to Enthalpy 0.202090 Eh
Thermal correction to Gibbs Free Energy 0.146106 Eh
Sum of electronic and zero-point Energies -1052.247994 Eh
Sum of electronic and thermal Energies -1052.234754 Eh
Sum of electronic and thermal Enthalpies -1052.233810 Eh
Sum of electronic and thermal Free Energies -1052.289795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2328 3.1236 -0.0166 5.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6246 -95.0829 -91.1187 -2.7704 -0.1768 3.6797

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