GENERAL INFO

Title: 000295137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2O
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: -1185.07253491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1670 -6.5844 -0.0007 6.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7181 -103.4339 -119.2856 -9.5443 -0.0017 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1185.07240131 Eh
Zero-point correction 0.238875 Eh
Thermal correction to Energy 0.255274 Eh
Thermal correction to Enthalpy 0.256218 Eh
Thermal correction to Gibbs Free Energy 0.192700 Eh
Sum of electronic and zero-point Energies -1184.833527 Eh
Sum of electronic and thermal Energies -1184.817127 Eh
Sum of electronic and thermal Enthalpies -1184.816183 Eh
Sum of electronic and thermal Free Energies -1184.879701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6740 6.4741 0.0007 6.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0919 -99.9895 -119.2831 7.0147 0.0008 0.0012

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