GENERAL INFO

Title: 000196597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 1 O 11
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: -1428.97166323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6278 2.7339 0.0344 2.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3738 -163.8276 -151.1789 -12.7816 33.0787 -3.9886

JOB |

Energies

Energy Value Units
SCF Done: -1428.97162873 Eh
Zero-point correction 0.408258 Eh
Thermal correction to Energy 0.435339 Eh
Thermal correction to Enthalpy 0.436283 Eh
Thermal correction to Gibbs Free Energy 0.350001 Eh
Sum of electronic and zero-point Energies -1428.563371 Eh
Sum of electronic and thermal Energies -1428.536290 Eh
Sum of electronic and thermal Enthalpies -1428.535346 Eh
Sum of electronic and thermal Free Energies -1428.621628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4351 -0.6024 -2.7047 2.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0145 -153.6786 -165.4268 35.2451 4.6508 -1.0527

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