GENERAL INFO

Title: 000173815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107537
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: -1223.74732293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3600 0.1415 3.8566 4.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4777 -144.4370 -153.9351 -11.0374 5.7402 3.8446

JOB |

Energies

Energy Value Units
SCF Done: -1223.74734816 Eh
Zero-point correction 0.427458 Eh
Thermal correction to Energy 0.452943 Eh
Thermal correction to Enthalpy 0.453887 Eh
Thermal correction to Gibbs Free Energy 0.370538 Eh
Sum of electronic and zero-point Energies -1223.319891 Eh
Sum of electronic and thermal Energies -1223.294405 Eh
Sum of electronic and thermal Enthalpies -1223.293461 Eh
Sum of electronic and thermal Free Energies -1223.376810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3511 -0.1649 3.8587 4.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8518 -147.6842 -154.5984 -12.9674 -4.7996 -4.3725

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