GENERAL INFO

Title: 000149974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 1 N 3
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: -1047.42888373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3768 2.5628 -0.0009 4.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4771 -97.3199 -96.4880 4.7911 0.0006 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1047.42884037 Eh
Zero-point correction 0.167265 Eh
Thermal correction to Energy 0.178920 Eh
Thermal correction to Enthalpy 0.179864 Eh
Thermal correction to Gibbs Free Energy 0.129083 Eh
Sum of electronic and zero-point Energies -1047.261575 Eh
Sum of electronic and thermal Energies -1047.249921 Eh
Sum of electronic and thermal Enthalpies -1047.248977 Eh
Sum of electronic and thermal Free Energies -1047.299757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6404 2.1719 0.0000 4.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0367 -95.2036 -96.4870 6.3600 -0.0016 -0.0015

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