GENERAL INFO

Title: 000019625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1165.12369977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2860 1.2592 -1.9929 7.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7043 -116.9395 -108.9957 -3.7090 9.6581 -3.9684

JOB |

Energies

Energy Value Units
SCF Done: -1165.12365340 Eh
Zero-point correction 0.248665 Eh
Thermal correction to Energy 0.265506 Eh
Thermal correction to Enthalpy 0.266450 Eh
Thermal correction to Gibbs Free Energy 0.202297 Eh
Sum of electronic and zero-point Energies -1164.874988 Eh
Sum of electronic and thermal Energies -1164.858147 Eh
Sum of electronic and thermal Enthalpies -1164.857203 Eh
Sum of electronic and thermal Free Energies -1164.921356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5302 1.3994 0.0064 7.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2543 -103.2991 -118.5464 -11.5021 0.0448 0.0406

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