GENERAL INFO

Title: 000241487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2N
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: -1513.93417336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3755 -2.4983 1.3201 2.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3341 -118.1578 -108.5936 1.9185 -3.1872 0.0689

JOB |

Energies

Energy Value Units
SCF Done: -1513.93417374 Eh
Zero-point correction 0.207693 Eh
Thermal correction to Energy 0.222637 Eh
Thermal correction to Enthalpy 0.223582 Eh
Thermal correction to Gibbs Free Energy 0.163198 Eh
Sum of electronic and zero-point Energies -1513.726481 Eh
Sum of electronic and thermal Energies -1513.711536 Eh
Sum of electronic and thermal Enthalpies -1513.710592 Eh
Sum of electronic and thermal Free Energies -1513.770976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4509 -2.7220 0.7160 2.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2474 -115.4827 -108.9220 2.2212 -2.9891 -2.4311

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