GENERAL INFO

Title: 000106871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 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: -904.876758322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2095 0.9479 -0.8728 1.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9220 -113.5734 -126.5536 -4.3214 5.9773 3.3417

JOB |

Energies

Energy Value Units
SCF Done: -904.876638225 Eh
Zero-point correction 0.386630 Eh
Thermal correction to Energy 0.410318 Eh
Thermal correction to Enthalpy 0.411263 Eh
Thermal correction to Gibbs Free Energy 0.330165 Eh
Sum of electronic and zero-point Energies -904.490008 Eh
Sum of electronic and thermal Energies -904.466320 Eh
Sum of electronic and thermal Enthalpies -904.465376 Eh
Sum of electronic and thermal Free Energies -904.546474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2680 -0.8793 0.9278 1.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6757 -112.2637 -128.3168 2.0957 -6.1793 2.2804

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