GENERAL INFO

Title: 000207624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -907.037691249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5430 -0.5694 2.7789 3.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5926 -136.9110 -132.0794 -2.7873 9.0204 1.9636

JOB |

Energies

Energy Value Units
SCF Done: -907.037694474 Eh
Zero-point correction 0.419539 Eh
Thermal correction to Energy 0.442367 Eh
Thermal correction to Enthalpy 0.443312 Eh
Thermal correction to Gibbs Free Energy 0.367275 Eh
Sum of electronic and zero-point Energies -906.618155 Eh
Sum of electronic and thermal Energies -906.595327 Eh
Sum of electronic and thermal Enthalpies -906.594383 Eh
Sum of electronic and thermal Free Energies -906.670419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4980 0.2423 -2.8509 3.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6747 -136.3851 -133.2553 1.7788 -8.7125 2.4045

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