GENERAL INFO

Title: 000131498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 O 5
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: -1355.07609876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0169 -4.2343 -4.9921 7.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0677 -183.6919 -167.7152 18.6326 6.1364 -10.1801

JOB |

Energies

Energy Value Units
SCF Done: -1355.07590174 Eh
Zero-point correction 0.449540 Eh
Thermal correction to Energy 0.479461 Eh
Thermal correction to Enthalpy 0.480406 Eh
Thermal correction to Gibbs Free Energy 0.387600 Eh
Sum of electronic and zero-point Energies -1354.626362 Eh
Sum of electronic and thermal Energies -1354.596440 Eh
Sum of electronic and thermal Enthalpies -1354.595496 Eh
Sum of electronic and thermal Free Energies -1354.688301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7893 5.0361 4.8371 7.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9011 -191.1076 -167.3289 -6.1308 -3.0156 -10.7700

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