GENERAL INFO

Title: 000131560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 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: -1223.69666379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5178 -2.0155 -0.8066 2.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3429 -145.5525 -153.4705 15.0633 -7.3915 6.7733

JOB |

Energies

Energy Value Units
SCF Done: -1223.69664881 Eh
Zero-point correction 0.424942 Eh
Thermal correction to Energy 0.452006 Eh
Thermal correction to Enthalpy 0.452950 Eh
Thermal correction to Gibbs Free Energy 0.363794 Eh
Sum of electronic and zero-point Energies -1223.271707 Eh
Sum of electronic and thermal Energies -1223.244643 Eh
Sum of electronic and thermal Enthalpies -1223.243699 Eh
Sum of electronic and thermal Free Energies -1223.332855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4433 2.0698 0.7077 2.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2663 -143.6856 -154.1625 -14.6597 8.2805 6.1077

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