GENERAL INFO

Title: 000268072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27NO9
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: -1394.11921381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1291 -1.8626 -4.2342 4.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7190 -135.6727 -163.0033 -4.6587 -10.7390 -3.4278

JOB |

Energies

Energy Value Units
SCF Done: -1394.11915994 Eh
Zero-point correction 0.432051 Eh
Thermal correction to Energy 0.463539 Eh
Thermal correction to Enthalpy 0.464483 Eh
Thermal correction to Gibbs Free Energy 0.365285 Eh
Sum of electronic and zero-point Energies -1393.687108 Eh
Sum of electronic and thermal Energies -1393.655621 Eh
Sum of electronic and thermal Enthalpies -1393.654677 Eh
Sum of electronic and thermal Free Energies -1393.753875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9806 -3.2344 2.6495 4.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5932 -161.8399 -152.0296 14.4379 2.2437 14.1392

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