GENERAL INFO

Title: 000195143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 N 1 O 9
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: -1357.14278783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8327 0.4367 -4.0621 4.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9661 -151.0159 -169.6118 33.8701 -11.0736 7.4772

JOB |

Energies

Energy Value Units
SCF Done: -1357.14251762 Eh
Zero-point correction 0.448756 Eh
Thermal correction to Energy 0.477909 Eh
Thermal correction to Enthalpy 0.478854 Eh
Thermal correction to Gibbs Free Energy 0.390006 Eh
Sum of electronic and zero-point Energies -1356.693762 Eh
Sum of electronic and thermal Energies -1356.664608 Eh
Sum of electronic and thermal Enthalpies -1356.663664 Eh
Sum of electronic and thermal Free Energies -1356.752511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1628 -0.2738 -3.9951 4.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7869 -134.3448 -167.3934 22.3318 -13.8483 -1.4398

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