GENERAL INFO

Title: 000242361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClN2O
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: -1110.14715863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9842 -3.0309 -2.5770 4.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8647 -102.7791 -96.6107 10.3677 -2.2001 0.7026

JOB |

Energies

Energy Value Units
SCF Done: -1110.14713490 Eh
Zero-point correction 0.251199 Eh
Thermal correction to Energy 0.266349 Eh
Thermal correction to Enthalpy 0.267293 Eh
Thermal correction to Gibbs Free Energy 0.207522 Eh
Sum of electronic and zero-point Energies -1109.895936 Eh
Sum of electronic and thermal Energies -1109.880786 Eh
Sum of electronic and thermal Enthalpies -1109.879842 Eh
Sum of electronic and thermal Free Energies -1109.939613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9120 -2.1555 -3.3853 4.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4299 -99.8541 -97.1490 8.3580 3.9627 -1.7882

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