GENERAL INFO

Title: 000202880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 1 O 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: -1020.02676491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4673 0.3446 -0.0281 1.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3374 -139.9604 -140.7992 -2.9569 0.7940 2.3800

JOB |

Energies

Energy Value Units
SCF Done: -1020.02666522 Eh
Zero-point correction 0.417005 Eh
Thermal correction to Energy 0.440126 Eh
Thermal correction to Enthalpy 0.441070 Eh
Thermal correction to Gibbs Free Energy 0.362460 Eh
Sum of electronic and zero-point Energies -1019.609660 Eh
Sum of electronic and thermal Energies -1019.586540 Eh
Sum of electronic and thermal Enthalpies -1019.585595 Eh
Sum of electronic and thermal Free Energies -1019.664205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3714 -0.5689 -0.2631 1.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4858 -137.5345 -142.7985 -0.0760 -2.2354 0.4751

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