GENERAL INFO

Title: 000224050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131292
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: -713.000731678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8463 -0.2758 -0.0025 3.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8339 -95.7616 -114.0856 1.4302 -0.0926 -0.2445

JOB |

Energies

Energy Value Units
SCF Done: -713.000729982 Eh
Zero-point correction 0.311892 Eh
Thermal correction to Energy 0.328572 Eh
Thermal correction to Enthalpy 0.329517 Eh
Thermal correction to Gibbs Free Energy 0.266116 Eh
Sum of electronic and zero-point Energies -712.688838 Eh
Sum of electronic and thermal Energies -712.672158 Eh
Sum of electronic and thermal Enthalpies -712.671213 Eh
Sum of electronic and thermal Free Energies -712.734614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8478 -0.2537 -0.0054 3.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0015 -95.7565 -114.0890 -1.6356 0.0133 -0.0337

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