GENERAL INFO

Title: 000282541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClN2
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: -1184.79240767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6569 0.7320 0.0093 3.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3288 -105.7142 -123.2110 -5.8600 -0.2208 0.5196

JOB |

Energies

Energy Value Units
SCF Done: -1184.79240508 Eh
Zero-point correction 0.223219 Eh
Thermal correction to Energy 0.238368 Eh
Thermal correction to Enthalpy 0.239312 Eh
Thermal correction to Gibbs Free Energy 0.178665 Eh
Sum of electronic and zero-point Energies -1184.569186 Eh
Sum of electronic and thermal Energies -1184.554037 Eh
Sum of electronic and thermal Enthalpies -1184.553093 Eh
Sum of electronic and thermal Free Energies -1184.613740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6416 -0.8041 -0.0015 3.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7991 -105.9976 -123.2266 -5.7719 0.0111 -0.0088

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