GENERAL INFO

Title: 000019698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1200.84073885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 3.7722 -0.5265 3.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2622 -114.7827 -121.4439 -0.0110 0.0132 -0.6356

JOB |

Energies

Energy Value Units
SCF Done: -1200.84072116 Eh
Zero-point correction 0.212043 Eh
Thermal correction to Energy 0.226910 Eh
Thermal correction to Enthalpy 0.227854 Eh
Thermal correction to Gibbs Free Energy 0.168016 Eh
Sum of electronic and zero-point Energies -1200.628678 Eh
Sum of electronic and thermal Energies -1200.613811 Eh
Sum of electronic and thermal Enthalpies -1200.612867 Eh
Sum of electronic and thermal Free Energies -1200.672705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -3.8092 0.0047 3.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2602 -112.5040 -121.4895 0.0017 -0.0151 0.0395

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