GENERAL INFO

Title: 000043168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -1222.67233530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2272 -4.6512 -0.8017 4.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7402 -169.0606 -154.5429 -2.9958 -7.6130 0.6642

JOB |

Energies

Energy Value Units
SCF Done: -1222.67232580 Eh
Zero-point correction 0.423647 Eh
Thermal correction to Energy 0.447192 Eh
Thermal correction to Enthalpy 0.448136 Eh
Thermal correction to Gibbs Free Energy 0.366543 Eh
Sum of electronic and zero-point Energies -1222.248679 Eh
Sum of electronic and thermal Energies -1222.225134 Eh
Sum of electronic and thermal Enthalpies -1222.224190 Eh
Sum of electronic and thermal Free Energies -1222.305783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2967 4.6723 -0.6399 4.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7912 -169.9165 -154.6340 -3.5399 7.5124 -1.3291

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