GENERAL INFO

Title: 000222275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClN
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: -1053.43764156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8348 3.3994 -1.3565 3.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5678 -95.1423 -104.5771 -4.2142 5.2899 6.2603

JOB |

Energies

Energy Value Units
SCF Done: -1053.43764543 Eh
Zero-point correction 0.198139 Eh
Thermal correction to Energy 0.210281 Eh
Thermal correction to Enthalpy 0.211226 Eh
Thermal correction to Gibbs Free Energy 0.158967 Eh
Sum of electronic and zero-point Energies -1053.239506 Eh
Sum of electronic and thermal Energies -1053.227364 Eh
Sum of electronic and thermal Enthalpies -1053.226420 Eh
Sum of electronic and thermal Free Energies -1053.278679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9156 2.9860 1.2265 3.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2803 -91.0264 -103.6423 4.9324 7.0174 -3.8346

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