GENERAL INFO

Title: 000003261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 1 N 4
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: -1294.13258644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1382 5.0195 0.1432 5.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7675 -140.8974 -123.3229 25.4056 4.4239 -9.2152

JOB |

Energies

Energy Value Units
SCF Done: -1294.13253297 Eh
Zero-point correction 0.234552 Eh
Thermal correction to Energy 0.250557 Eh
Thermal correction to Enthalpy 0.251501 Eh
Thermal correction to Gibbs Free Energy 0.190220 Eh
Sum of electronic and zero-point Energies -1293.897981 Eh
Sum of electronic and thermal Energies -1293.881976 Eh
Sum of electronic and thermal Enthalpies -1293.881032 Eh
Sum of electronic and thermal Free Energies -1293.942313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6086 4.6936 0.1090 5.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4065 -139.5130 -122.4262 -27.6252 4.0188 8.0991

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