GENERAL INFO

Title: 000046489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3 O 6
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: -1392.24381496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0818 2.5508 -1.7251 3.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9790 -157.7219 -179.2158 9.0411 4.5407 -5.7612

JOB |

Energies

Energy Value Units
SCF Done: -1392.24380458 Eh
Zero-point correction 0.452189 Eh
Thermal correction to Energy 0.482409 Eh
Thermal correction to Enthalpy 0.483353 Eh
Thermal correction to Gibbs Free Energy 0.387487 Eh
Sum of electronic and zero-point Energies -1391.791615 Eh
Sum of electronic and thermal Energies -1391.761396 Eh
Sum of electronic and thermal Enthalpies -1391.760452 Eh
Sum of electronic and thermal Free Energies -1391.856317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9550 2.6107 1.7101 3.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5007 -158.5161 -179.2691 -9.4977 4.1536 5.7439

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