GENERAL INFO

Title: 000196098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1111.40709042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4721 -1.8432 0.6893 3.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3963 -144.4250 -148.1972 26.3688 -1.6001 -5.9216

JOB |

Energies

Energy Value Units
SCF Done: -1111.40697050 Eh
Zero-point correction 0.425617 Eh
Thermal correction to Energy 0.447959 Eh
Thermal correction to Enthalpy 0.448903 Eh
Thermal correction to Gibbs Free Energy 0.375493 Eh
Sum of electronic and zero-point Energies -1110.981354 Eh
Sum of electronic and thermal Energies -1110.959012 Eh
Sum of electronic and thermal Enthalpies -1110.958068 Eh
Sum of electronic and thermal Free Energies -1111.031477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5886 1.7329 -0.5284 3.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5590 -138.7610 -149.6009 -26.2772 -2.9811 -3.4289

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