GENERAL INFO

Title: 000025696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 3
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: -1095.37871271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6808 0.9368 -1.7468 3.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9544 -149.8907 -142.6909 -5.2933 7.8755 0.9222

JOB |

Energies

Energy Value Units
SCF Done: -1095.37866021 Eh
Zero-point correction 0.432870 Eh
Thermal correction to Energy 0.458741 Eh
Thermal correction to Enthalpy 0.459685 Eh
Thermal correction to Gibbs Free Energy 0.372341 Eh
Sum of electronic and zero-point Energies -1094.945790 Eh
Sum of electronic and thermal Energies -1094.919919 Eh
Sum of electronic and thermal Enthalpies -1094.918975 Eh
Sum of electronic and thermal Free Energies -1095.006319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6407 -1.0049 -1.7698 3.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3877 -150.0389 -142.8462 -6.4163 -7.3591 -0.6861

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