GENERAL INFO

Title: 000054784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1149.44466634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9358 -0.4799 -0.7168 2.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0050 -148.2808 -156.3323 18.9850 -6.9400 1.6302

JOB |

Energies

Energy Value Units
SCF Done: -1149.44467479 Eh
Zero-point correction 0.432264 Eh
Thermal correction to Energy 0.456283 Eh
Thermal correction to Enthalpy 0.457227 Eh
Thermal correction to Gibbs Free Energy 0.377516 Eh
Sum of electronic and zero-point Energies -1149.012411 Eh
Sum of electronic and thermal Energies -1148.988392 Eh
Sum of electronic and thermal Enthalpies -1148.987448 Eh
Sum of electronic and thermal Free Energies -1149.067158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9240 0.4805 0.7478 2.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6571 -148.3940 -156.5858 -18.7785 6.6194 1.9091

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