GENERAL INFO

Title: 000151265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -1109.87397301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7434 3.5908 -3.6284 6.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5632 -104.6421 -107.2240 -5.1828 7.2940 -0.4761

JOB |

Energies

Energy Value Units
SCF Done: -1109.87397575 Eh
Zero-point correction 0.233958 Eh
Thermal correction to Energy 0.249403 Eh
Thermal correction to Enthalpy 0.250347 Eh
Thermal correction to Gibbs Free Energy 0.190403 Eh
Sum of electronic and zero-point Energies -1109.640018 Eh
Sum of electronic and thermal Energies -1109.624573 Eh
Sum of electronic and thermal Enthalpies -1109.623628 Eh
Sum of electronic and thermal Free Energies -1109.683573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8195 3.7520 0.7799 6.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9734 -100.6493 -106.7802 6.1726 2.1565 -0.5368

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