GENERAL INFO

Title: 000036393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23927
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: -1020.25940936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6207 -0.8688 2.1636 2.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7994 -134.2470 -140.0735 1.2184 -5.0572 -2.5791

JOB |

Energies

Energy Value Units
SCF Done: -1020.25933649 Eh
Zero-point correction 0.429050 Eh
Thermal correction to Energy 0.453575 Eh
Thermal correction to Enthalpy 0.454520 Eh
Thermal correction to Gibbs Free Energy 0.368943 Eh
Sum of electronic and zero-point Energies -1019.830287 Eh
Sum of electronic and thermal Energies -1019.805761 Eh
Sum of electronic and thermal Enthalpies -1019.804817 Eh
Sum of electronic and thermal Free Energies -1019.890394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0146 0.9912 -1.9517 2.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8656 -133.9803 -140.9481 -0.8497 3.9755 -0.8260

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