GENERAL INFO

Title: 000247217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O8
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: -1334.74377464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2756 1.3428 -2.7500 3.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0095 -153.9687 -158.4912 -38.2243 7.5490 -4.8511

JOB |

Energies

Energy Value Units
SCF Done: -1334.74377691 Eh
Zero-point correction 0.417095 Eh
Thermal correction to Energy 0.444304 Eh
Thermal correction to Enthalpy 0.445248 Eh
Thermal correction to Gibbs Free Energy 0.360303 Eh
Sum of electronic and zero-point Energies -1334.326682 Eh
Sum of electronic and thermal Energies -1334.299473 Eh
Sum of electronic and thermal Enthalpies -1334.298529 Eh
Sum of electronic and thermal Free Energies -1334.383474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3009 -2.1681 2.1571 3.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3941 -151.9968 -161.1633 38.8822 5.2425 -2.2653

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