GENERAL INFO

Title: 000076870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 Cl 1 N 2
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: -1153.90316624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3964 -2.0992 1.0627 2.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3816 -114.9336 -114.5435 -2.4865 8.5934 -0.6324

JOB |

Energies

Energy Value Units
SCF Done: -1153.90317255 Eh
Zero-point correction 0.353247 Eh
Thermal correction to Energy 0.371839 Eh
Thermal correction to Enthalpy 0.372783 Eh
Thermal correction to Gibbs Free Energy 0.304179 Eh
Sum of electronic and zero-point Energies -1153.549926 Eh
Sum of electronic and thermal Energies -1153.531334 Eh
Sum of electronic and thermal Enthalpies -1153.530389 Eh
Sum of electronic and thermal Free Energies -1153.598993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3967 -2.1823 0.8791 2.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4594 -114.3216 -114.5301 -3.3851 8.4083 -0.9123

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