GENERAL INFO

Title: 000057822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1150.68639942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7000 -3.5082 -0.5939 4.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7805 -153.4877 -161.4046 -18.6018 -1.6336 2.2806

JOB |

Energies

Energy Value Units
SCF Done: -1150.68637411 Eh
Zero-point correction 0.450811 Eh
Thermal correction to Energy 0.477205 Eh
Thermal correction to Enthalpy 0.478149 Eh
Thermal correction to Gibbs Free Energy 0.391393 Eh
Sum of electronic and zero-point Energies -1150.235563 Eh
Sum of electronic and thermal Energies -1150.209169 Eh
Sum of electronic and thermal Enthalpies -1150.208225 Eh
Sum of electronic and thermal Free Energies -1150.294981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9826 3.2842 0.5127 4.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1466 -155.9581 -161.3865 14.7263 1.1612 2.2284

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