GENERAL INFO

Title: 000263050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2O8
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: -1257.63300938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1455 0.7088 -0.9460 1.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9532 -148.1695 -143.1121 7.7895 4.2535 -11.3663

JOB |

Energies

Energy Value Units
SCF Done: -1257.63287311 Eh
Zero-point correction 0.383082 Eh
Thermal correction to Energy 0.409919 Eh
Thermal correction to Enthalpy 0.410864 Eh
Thermal correction to Gibbs Free Energy 0.324657 Eh
Sum of electronic and zero-point Energies -1257.249792 Eh
Sum of electronic and thermal Energies -1257.222954 Eh
Sum of electronic and thermal Enthalpies -1257.222010 Eh
Sum of electronic and thermal Free Energies -1257.308216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0222 1.1912 -0.0183 1.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8630 -133.7434 -156.1959 0.0246 10.5939 -0.2498

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