GENERAL INFO

Title: 000045318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28266
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: -1116.21422379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9813 -3.0669 0.9045 4.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2289 -120.8935 -158.1807 16.8682 -1.6280 -2.3711

JOB |

Energies

Energy Value Units
SCF Done: -1116.21422422 Eh
Zero-point correction 0.510666 Eh
Thermal correction to Energy 0.540263 Eh
Thermal correction to Enthalpy 0.541207 Eh
Thermal correction to Gibbs Free Energy 0.443874 Eh
Sum of electronic and zero-point Energies -1115.703558 Eh
Sum of electronic and thermal Energies -1115.673961 Eh
Sum of electronic and thermal Enthalpies -1115.673017 Eh
Sum of electronic and thermal Free Energies -1115.770350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9629 3.0971 -0.8613 4.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3153 -121.3978 -157.8917 -17.6035 1.7571 -3.7372

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