GENERAL INFO

Title: 000044846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1020.24047225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8621 0.1843 0.3075 0.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4140 -137.9470 -137.0644 5.1967 -4.7994 -3.0972

JOB |

Energies

Energy Value Units
SCF Done: -1020.24037246 Eh
Zero-point correction 0.428447 Eh
Thermal correction to Energy 0.452580 Eh
Thermal correction to Enthalpy 0.453524 Eh
Thermal correction to Gibbs Free Energy 0.374030 Eh
Sum of electronic and zero-point Energies -1019.811925 Eh
Sum of electronic and thermal Energies -1019.787792 Eh
Sum of electronic and thermal Enthalpies -1019.786848 Eh
Sum of electronic and thermal Free Energies -1019.866342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8649 -0.0826 0.3423 0.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1794 -138.3811 -137.8363 5.2553 4.5158 2.6797

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