GENERAL INFO

Title: 000223164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClN2
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: -1146.76116063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8248 -2.1954 -0.3822 5.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3779 -105.8357 -113.2941 2.8741 0.0007 5.4164

JOB |

Energies

Energy Value Units
SCF Done: -1146.76112281 Eh
Zero-point correction 0.219311 Eh
Thermal correction to Energy 0.233519 Eh
Thermal correction to Enthalpy 0.234463 Eh
Thermal correction to Gibbs Free Energy 0.176905 Eh
Sum of electronic and zero-point Energies -1146.541811 Eh
Sum of electronic and thermal Energies -1146.527604 Eh
Sum of electronic and thermal Enthalpies -1146.526660 Eh
Sum of electronic and thermal Free Energies -1146.584218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6732 -2.5246 -0.1841 5.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3089 -105.7342 -114.2725 3.0900 -0.0598 4.5748

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