GENERAL INFO

Title: 000170622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102338
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: -1147.54790008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9629 -2.4040 1.9458 3.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7094 -119.4230 -141.5050 9.3066 -12.7113 -2.3809

JOB |

Energies

Energy Value Units
SCF Done: -1147.54786854 Eh
Zero-point correction 0.411262 Eh
Thermal correction to Energy 0.438750 Eh
Thermal correction to Enthalpy 0.439694 Eh
Thermal correction to Gibbs Free Energy 0.346548 Eh
Sum of electronic and zero-point Energies -1147.136606 Eh
Sum of electronic and thermal Energies -1147.109118 Eh
Sum of electronic and thermal Enthalpies -1147.108174 Eh
Sum of electronic and thermal Free Energies -1147.201321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5086 -2.0427 1.7176 3.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0343 -113.4853 -144.6917 6.4683 -9.8451 0.6537

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