GENERAL INFO

Title: 000138469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 N 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: -1015.33713854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7730 2.7916 -1.8295 3.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3719 -91.9152 -97.1200 -1.4871 0.2338 -5.6448

JOB |

Energies

Energy Value Units
SCF Done: -1015.33718070 Eh
Zero-point correction 0.189672 Eh
Thermal correction to Energy 0.202197 Eh
Thermal correction to Enthalpy 0.203141 Eh
Thermal correction to Gibbs Free Energy 0.148654 Eh
Sum of electronic and zero-point Energies -1015.147509 Eh
Sum of electronic and thermal Energies -1015.134984 Eh
Sum of electronic and thermal Enthalpies -1015.134039 Eh
Sum of electronic and thermal Free Energies -1015.188527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0475 -3.2620 0.0060 3.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2896 -86.2023 -100.7449 2.1270 0.0749 -0.1313

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