GENERAL INFO

Title: 000174441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1202.03988868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2168 0.9292 0.4485 1.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3564 -103.2923 -122.0495 7.2946 0.8904 -0.8414

JOB |

Energies

Energy Value Units
SCF Done: -1202.03989065 Eh
Zero-point correction 0.234725 Eh
Thermal correction to Energy 0.250633 Eh
Thermal correction to Enthalpy 0.251577 Eh
Thermal correction to Gibbs Free Energy 0.189397 Eh
Sum of electronic and zero-point Energies -1201.805166 Eh
Sum of electronic and thermal Energies -1201.789258 Eh
Sum of electronic and thermal Enthalpies -1201.788313 Eh
Sum of electronic and thermal Free Energies -1201.850494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 -0.9204 0.4735 1.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7700 -102.9591 -122.0767 6.6044 -0.8805 0.2897

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