GENERAL INFO

Title: 000186245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 3 O 8
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: -1390.18063169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9503 0.6966 -1.1959 9.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8676 -164.5621 -166.9490 27.9089 -0.6552 1.8271

JOB |

Energies

Energy Value Units
SCF Done: -1390.18055950 Eh
Zero-point correction 0.437595 Eh
Thermal correction to Energy 0.466409 Eh
Thermal correction to Enthalpy 0.467353 Eh
Thermal correction to Gibbs Free Energy 0.377169 Eh
Sum of electronic and zero-point Energies -1389.742965 Eh
Sum of electronic and thermal Energies -1389.714151 Eh
Sum of electronic and thermal Enthalpies -1389.713207 Eh
Sum of electronic and thermal Free Energies -1389.803390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0432 0.4239 0.2880 9.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5308 -169.5717 -168.2034 -25.1007 1.0564 4.5991

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