GENERAL INFO

Title: 000149973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80836
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: -1047.43004119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3890 2.1336 -0.0003 3.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4376 -95.4101 -96.4877 3.1062 -0.0016 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1047.43004953 Eh
Zero-point correction 0.167337 Eh
Thermal correction to Energy 0.179001 Eh
Thermal correction to Enthalpy 0.179945 Eh
Thermal correction to Gibbs Free Energy 0.129181 Eh
Sum of electronic and zero-point Energies -1047.262712 Eh
Sum of electronic and thermal Energies -1047.251049 Eh
Sum of electronic and thermal Enthalpies -1047.250105 Eh
Sum of electronic and thermal Free Energies -1047.300869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7030 -1.7183 -0.0003 3.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6681 -93.1697 -96.4882 5.3324 0.0010 0.0001

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