GENERAL INFO

Title: 000060694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45388
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: -1150.68916417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0075 -1.6299 2.2371 7.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9094 -126.5567 -160.8606 -5.3969 5.2527 4.0599

JOB |

Energies

Energy Value Units
SCF Done: -1150.68914464 Eh
Zero-point correction 0.452216 Eh
Thermal correction to Energy 0.479142 Eh
Thermal correction to Enthalpy 0.480086 Eh
Thermal correction to Gibbs Free Energy 0.387928 Eh
Sum of electronic and zero-point Energies -1150.236928 Eh
Sum of electronic and thermal Energies -1150.210003 Eh
Sum of electronic and thermal Enthalpies -1150.209059 Eh
Sum of electronic and thermal Free Energies -1150.301217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0391 1.4318 2.2728 7.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3328 -126.5855 -161.3962 -5.9081 -4.3682 -3.6260

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