GENERAL INFO

Title: 000209335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -945.102298743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8276 -1.1243 -0.0605 1.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3049 -136.2958 -135.2497 1.0364 7.2669 7.8484

JOB |

Energies

Energy Value Units
SCF Done: -945.102253595 Eh
Zero-point correction 0.429472 Eh
Thermal correction to Energy 0.450365 Eh
Thermal correction to Enthalpy 0.451310 Eh
Thermal correction to Gibbs Free Energy 0.376277 Eh
Sum of electronic and zero-point Energies -944.672781 Eh
Sum of electronic and thermal Energies -944.651888 Eh
Sum of electronic and thermal Enthalpies -944.650944 Eh
Sum of electronic and thermal Free Energies -944.725976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8062 -1.1314 0.1527 1.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9042 -133.6329 -137.6279 2.1750 7.3385 7.5393

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