GENERAL INFO

Title: 000180074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 O 7
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: -1296.67902862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5012 -1.8984 6.5577 6.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5596 -153.8038 -169.6705 10.3619 -1.2343 2.1334

JOB |

Energies

Energy Value Units
SCF Done: -1296.67895164 Eh
Zero-point correction 0.400466 Eh
Thermal correction to Energy 0.427596 Eh
Thermal correction to Enthalpy 0.428540 Eh
Thermal correction to Gibbs Free Energy 0.338513 Eh
Sum of electronic and zero-point Energies -1296.278486 Eh
Sum of electronic and thermal Energies -1296.251356 Eh
Sum of electronic and thermal Enthalpies -1296.250412 Eh
Sum of electronic and thermal Free Energies -1296.340439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2348 6.7597 -1.0541 6.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8488 -169.4477 -152.7276 -5.5520 -11.2416 5.5719

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