GENERAL INFO

Title: 000046136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1116.23128553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8462 1.3198 0.9866 1.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7660 -149.0376 -155.8493 11.0353 5.9925 -0.6221

JOB |

Energies

Energy Value Units
SCF Done: -1116.23121119 Eh
Zero-point correction 0.510066 Eh
Thermal correction to Energy 0.539135 Eh
Thermal correction to Enthalpy 0.540079 Eh
Thermal correction to Gibbs Free Energy 0.444664 Eh
Sum of electronic and zero-point Energies -1115.721145 Eh
Sum of electronic and thermal Energies -1115.692076 Eh
Sum of electronic and thermal Enthalpies -1115.691132 Eh
Sum of electronic and thermal Free Energies -1115.786547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8621 1.4547 0.7571 1.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5743 -149.4552 -155.6552 11.5100 4.0487 -1.8608

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