GENERAL INFO

Title: 000046490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1352.99463078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3344 -1.3223 0.8580 2.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5763 -149.8698 -176.1311 5.7568 -0.0650 10.3908

JOB |

Energies

Energy Value Units
SCF Done: -1352.99459353 Eh
Zero-point correction 0.423881 Eh
Thermal correction to Energy 0.452853 Eh
Thermal correction to Enthalpy 0.453797 Eh
Thermal correction to Gibbs Free Energy 0.358443 Eh
Sum of electronic and zero-point Energies -1352.570713 Eh
Sum of electronic and thermal Energies -1352.541741 Eh
Sum of electronic and thermal Enthalpies -1352.540796 Eh
Sum of electronic and thermal Free Energies -1352.636150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3585 -1.3377 0.7920 2.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4064 -151.0991 -174.5465 5.9420 0.4190 12.1496

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