GENERAL INFO

Title: 000236513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClN2O2
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: -1261.42240189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8919 -4.4667 -0.1016 4.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9276 -107.1820 -123.0024 -6.1680 1.3195 4.8683

JOB |

Energies

Energy Value Units
SCF Done: -1261.42233936 Eh
Zero-point correction 0.264458 Eh
Thermal correction to Energy 0.283038 Eh
Thermal correction to Enthalpy 0.283982 Eh
Thermal correction to Gibbs Free Energy 0.214617 Eh
Sum of electronic and zero-point Energies -1261.157881 Eh
Sum of electronic and thermal Energies -1261.139302 Eh
Sum of electronic and thermal Enthalpies -1261.138357 Eh
Sum of electronic and thermal Free Energies -1261.207723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0637 4.5901 1.1575 4.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8315 -109.8194 -119.4285 1.7685 0.4744 8.0589

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