GENERAL INFO

Title: 000058835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1147.53548759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0635 -2.2771 -2.3405 3.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1466 -143.1045 -143.3894 -13.3329 -6.9729 -0.0264

JOB |

Energies

Energy Value Units
SCF Done: -1147.53547167 Eh
Zero-point correction 0.415817 Eh
Thermal correction to Energy 0.440955 Eh
Thermal correction to Enthalpy 0.441899 Eh
Thermal correction to Gibbs Free Energy 0.355857 Eh
Sum of electronic and zero-point Energies -1147.119655 Eh
Sum of electronic and thermal Energies -1147.094517 Eh
Sum of electronic and thermal Enthalpies -1147.093573 Eh
Sum of electronic and thermal Free Energies -1147.179614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0688 2.1658 2.4398 3.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2238 -143.3946 -143.4721 12.7663 7.4047 -0.1444

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