GENERAL INFO

Title: 000097024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 N 2
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: -1108.70874153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5888 1.3279 0.0003 6.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3240 -105.3548 -101.3115 1.9386 0.0001 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1108.70864265 Eh
Zero-point correction 0.212017 Eh
Thermal correction to Energy 0.225255 Eh
Thermal correction to Enthalpy 0.226199 Eh
Thermal correction to Gibbs Free Energy 0.171432 Eh
Sum of electronic and zero-point Energies -1108.496626 Eh
Sum of electronic and thermal Energies -1108.483388 Eh
Sum of electronic and thermal Enthalpies -1108.482444 Eh
Sum of electronic and thermal Free Energies -1108.537211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4818 -1.7793 0.0003 6.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8731 -105.2817 -101.3114 2.0386 -0.0005 0.0008

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