GENERAL INFO

Title: 000134398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1240.10337159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0474 1.8619 0.1138 6.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2234 -108.2255 -126.9414 1.9496 -0.3543 -0.6089

JOB |

Energies

Energy Value Units
SCF Done: -1240.10336547 Eh
Zero-point correction 0.242760 Eh
Thermal correction to Energy 0.258097 Eh
Thermal correction to Enthalpy 0.259041 Eh
Thermal correction to Gibbs Free Energy 0.198790 Eh
Sum of electronic and zero-point Energies -1239.860605 Eh
Sum of electronic and thermal Energies -1239.845268 Eh
Sum of electronic and thermal Enthalpies -1239.844324 Eh
Sum of electronic and thermal Free Energies -1239.904576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1080 1.6544 -0.1006 6.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8741 -108.3390 -126.9378 -3.1223 -0.3186 0.6090

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