GENERAL INFO

Title: 000018585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13512
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: -1020.23985691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5189 0.8575 1.3249 2.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2436 -138.8294 -136.3802 4.7049 0.1143 -5.3923

JOB |

Energies

Energy Value Units
SCF Done: -1020.23993931 Eh
Zero-point correction 0.429377 Eh
Thermal correction to Energy 0.454204 Eh
Thermal correction to Enthalpy 0.455148 Eh
Thermal correction to Gibbs Free Energy 0.371437 Eh
Sum of electronic and zero-point Energies -1019.810562 Eh
Sum of electronic and thermal Energies -1019.785736 Eh
Sum of electronic and thermal Enthalpies -1019.784791 Eh
Sum of electronic and thermal Free Energies -1019.868503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8273 -1.5396 -1.3197 2.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1489 -143.5529 -133.9904 -1.8121 1.6920 -4.7934

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