GENERAL INFO

Title: 000293507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19ClN2O
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: -1188.66536886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4470 -0.2125 1.7338 2.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3314 -115.3891 -117.5259 -3.5766 4.5574 6.4529

JOB |

Energies

Energy Value Units
SCF Done: -1188.66532203 Eh
Zero-point correction 0.307997 Eh
Thermal correction to Energy 0.325890 Eh
Thermal correction to Enthalpy 0.326834 Eh
Thermal correction to Gibbs Free Energy 0.259383 Eh
Sum of electronic and zero-point Energies -1188.357325 Eh
Sum of electronic and thermal Energies -1188.339432 Eh
Sum of electronic and thermal Enthalpies -1188.338488 Eh
Sum of electronic and thermal Free Energies -1188.405939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3137 0.4364 -1.7968 2.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4221 -115.4678 -116.5243 4.8969 -5.9140 5.9339

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