GENERAL INFO

Title: 000050240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 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: -830.704225643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5512 -0.1286 1.0436 1.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6308 -120.9338 -125.2061 -0.4692 -4.3311 -3.0002

JOB |

Energies

Energy Value Units
SCF Done: -830.704190115 Eh
Zero-point correction 0.397892 Eh
Thermal correction to Energy 0.417121 Eh
Thermal correction to Enthalpy 0.418065 Eh
Thermal correction to Gibbs Free Energy 0.350270 Eh
Sum of electronic and zero-point Energies -830.306298 Eh
Sum of electronic and thermal Energies -830.287070 Eh
Sum of electronic and thermal Enthalpies -830.286125 Eh
Sum of electronic and thermal Free Energies -830.353920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5518 -0.1581 1.0392 1.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8510 -120.7046 -125.4469 -0.3089 -4.2135 -2.7309

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