GENERAL INFO

Title: 000146431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Cl 2 N 1 O 1
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: -1672.38608554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8806 -2.9855 -0.2306 5.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8842 -130.4381 -131.7940 -0.9214 -4.5307 0.6746

JOB |

Energies

Energy Value Units
SCF Done: -1672.38599839 Eh
Zero-point correction 0.357267 Eh
Thermal correction to Energy 0.377598 Eh
Thermal correction to Enthalpy 0.378543 Eh
Thermal correction to Gibbs Free Energy 0.308200 Eh
Sum of electronic and zero-point Energies -1672.028731 Eh
Sum of electronic and thermal Energies -1672.008400 Eh
Sum of electronic and thermal Enthalpies -1672.007456 Eh
Sum of electronic and thermal Free Energies -1672.077798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1173 2.5320 -0.4305 5.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0161 -130.6981 -131.3164 2.1082 3.5143 -1.3175

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