GENERAL INFO

Title: 000040771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 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: -1187.55901044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2836 0.7959 0.9016 1.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7583 -165.2955 -150.9842 -3.1648 1.5885 -3.4160

JOB |

Energies

Energy Value Units
SCF Done: -1187.55892674 Eh
Zero-point correction 0.434610 Eh
Thermal correction to Energy 0.460560 Eh
Thermal correction to Enthalpy 0.461504 Eh
Thermal correction to Gibbs Free Energy 0.375786 Eh
Sum of electronic and zero-point Energies -1187.124317 Eh
Sum of electronic and thermal Energies -1187.098367 Eh
Sum of electronic and thermal Enthalpies -1187.097423 Eh
Sum of electronic and thermal Free Energies -1187.183141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3911 -0.7355 -0.9123 1.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0235 -164.4989 -151.5323 4.2088 -1.2510 -3.8233

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