GENERAL INFO

Title: 000018665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 3 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: -1280.93074752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4915 2.3751 1.3258 2.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6648 -171.6158 -173.0361 12.6381 -1.4242 -0.4443

JOB |

Energies

Energy Value Units
SCF Done: -1280.93075392 Eh
Zero-point correction 0.454786 Eh
Thermal correction to Energy 0.482990 Eh
Thermal correction to Enthalpy 0.483934 Eh
Thermal correction to Gibbs Free Energy 0.393016 Eh
Sum of electronic and zero-point Energies -1280.475968 Eh
Sum of electronic and thermal Energies -1280.447764 Eh
Sum of electronic and thermal Enthalpies -1280.446819 Eh
Sum of electronic and thermal Free Energies -1280.537737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5566 2.6070 -0.7318 2.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3809 -173.1533 -172.1882 6.5240 -9.2636 -0.3683

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