GENERAL INFO

Title: 000293518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19ClN2O
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: -1150.61093415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8055 1.8092 0.1141 1.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2015 -101.7149 -113.8031 -4.4861 4.6194 1.4937

JOB |

Energies

Energy Value Units
SCF Done: -1150.61094819 Eh
Zero-point correction 0.299047 Eh
Thermal correction to Energy 0.317805 Eh
Thermal correction to Enthalpy 0.318749 Eh
Thermal correction to Gibbs Free Energy 0.249601 Eh
Sum of electronic and zero-point Energies -1150.311901 Eh
Sum of electronic and thermal Energies -1150.293144 Eh
Sum of electronic and thermal Enthalpies -1150.292199 Eh
Sum of electronic and thermal Free Energies -1150.361348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0176 1.6726 -0.3175 1.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5758 -100.9067 -113.1647 5.1085 4.4540 -2.0627

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