GENERAL INFO

Title: 000037918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 2 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: -1001.59259432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6640 -2.0508 0.2906 2.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3784 -129.1420 -148.7826 -16.0327 0.2903 -3.0153

JOB |

Energies

Energy Value Units
SCF Done: -1001.59260643 Eh
Zero-point correction 0.468572 Eh
Thermal correction to Energy 0.492451 Eh
Thermal correction to Enthalpy 0.493396 Eh
Thermal correction to Gibbs Free Energy 0.414055 Eh
Sum of electronic and zero-point Energies -1001.124034 Eh
Sum of electronic and thermal Energies -1001.100155 Eh
Sum of electronic and thermal Enthalpies -1001.099211 Eh
Sum of electronic and thermal Free Energies -1001.178552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6404 -2.0524 0.3288 2.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1405 -129.5832 -148.6602 -16.3888 0.6790 -3.4008

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