GENERAL INFO

Title: 000216555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19ClN2
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: -1151.51686066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4288 2.6591 1.0277 3.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8371 -109.3602 -115.4933 5.0145 -2.8300 -1.3431

JOB |

Energies

Energy Value Units
SCF Done: -1151.51688131 Eh
Zero-point correction 0.304516 Eh
Thermal correction to Energy 0.323522 Eh
Thermal correction to Enthalpy 0.324466 Eh
Thermal correction to Gibbs Free Energy 0.254782 Eh
Sum of electronic and zero-point Energies -1151.212365 Eh
Sum of electronic and thermal Energies -1151.193359 Eh
Sum of electronic and thermal Enthalpies -1151.192415 Eh
Sum of electronic and thermal Free Energies -1151.262100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5581 1.6911 -2.2074 3.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4692 -110.9821 -114.9040 -4.8203 -0.3278 -1.4937

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