GENERAL INFO

Title: 000120967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92742
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: -1111.38107346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0912 0.8490 -0.6855 1.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9882 -145.3708 -143.3783 1.8282 -9.0969 -3.5067

JOB |

Energies

Energy Value Units
SCF Done: -1111.38109034 Eh
Zero-point correction 0.423786 Eh
Thermal correction to Energy 0.448447 Eh
Thermal correction to Enthalpy 0.449391 Eh
Thermal correction to Gibbs Free Energy 0.366499 Eh
Sum of electronic and zero-point Energies -1110.957304 Eh
Sum of electronic and thermal Energies -1110.932643 Eh
Sum of electronic and thermal Enthalpies -1110.931699 Eh
Sum of electronic and thermal Free Energies -1111.014591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0834 -0.1274 1.0843 1.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9085 -147.2904 -141.5781 6.4901 -6.6006 -2.3636

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