GENERAL INFO

Title: 000170384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102458
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: -1020.26153580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1266 1.9059 -0.2402 1.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0712 -145.5776 -135.5465 2.8159 -2.9488 -9.0416

JOB |

Energies

Energy Value Units
SCF Done: -1020.26156091 Eh
Zero-point correction 0.430172 Eh
Thermal correction to Energy 0.454914 Eh
Thermal correction to Enthalpy 0.455858 Eh
Thermal correction to Gibbs Free Energy 0.375823 Eh
Sum of electronic and zero-point Energies -1019.831389 Eh
Sum of electronic and thermal Energies -1019.806647 Eh
Sum of electronic and thermal Enthalpies -1019.805703 Eh
Sum of electronic and thermal Free Energies -1019.885738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5310 -1.8428 0.1675 1.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1391 -141.2883 -136.6949 -5.9224 -0.4460 -9.2306

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