GENERAL INFO

Title: 000106740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -1096.58551790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3206 0.6325 -1.2901 1.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1490 -151.9832 -140.6055 -12.9501 11.9768 11.5836

JOB |

Energies

Energy Value Units
SCF Done: -1096.58538260 Eh
Zero-point correction 0.454500 Eh
Thermal correction to Energy 0.481267 Eh
Thermal correction to Enthalpy 0.482211 Eh
Thermal correction to Gibbs Free Energy 0.394756 Eh
Sum of electronic and zero-point Energies -1096.130882 Eh
Sum of electronic and thermal Energies -1096.104116 Eh
Sum of electronic and thermal Enthalpies -1096.103171 Eh
Sum of electronic and thermal Free Energies -1096.190627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2789 0.5130 1.3515 1.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0659 -149.9510 -143.4391 11.3569 12.9154 -12.7489

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