GENERAL INFO

Title: 000231173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N
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: -712.965502856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0702 -0.3575 0.2165 1.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4346 -101.6403 -104.8463 0.0545 -1.5857 0.2945

JOB |

Energies

Energy Value Units
SCF Done: -712.965448578 Eh
Zero-point correction 0.313192 Eh
Thermal correction to Energy 0.328709 Eh
Thermal correction to Enthalpy 0.329653 Eh
Thermal correction to Gibbs Free Energy 0.269671 Eh
Sum of electronic and zero-point Energies -712.652256 Eh
Sum of electronic and thermal Energies -712.636740 Eh
Sum of electronic and thermal Enthalpies -712.635796 Eh
Sum of electronic and thermal Free Energies -712.695777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0684 0.3080 0.2900 1.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6634 -101.6798 -104.7478 -0.1681 1.6411 -0.1359

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