GENERAL INFO

Title: 000115772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93738
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: -1020.24723847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6790 -0.1940 0.3133 1.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6702 -144.4736 -137.5558 -7.0833 18.3751 2.9222

JOB |

Energies

Energy Value Units
SCF Done: -1020.24724478 Eh
Zero-point correction 0.430367 Eh
Thermal correction to Energy 0.454258 Eh
Thermal correction to Enthalpy 0.455202 Eh
Thermal correction to Gibbs Free Energy 0.373263 Eh
Sum of electronic and zero-point Energies -1019.816878 Eh
Sum of electronic and thermal Energies -1019.792987 Eh
Sum of electronic and thermal Enthalpies -1019.792043 Eh
Sum of electronic and thermal Free Energies -1019.873982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6765 -0.1573 0.3466 1.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4332 -143.9091 -138.5209 -5.7210 18.8656 3.3809

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