GENERAL INFO

Title: 000171181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 1 O 10
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: -1353.81431611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9839 -4.3236 2.8170 7.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1079 -153.0876 -150.0945 -5.8142 7.4443 -0.4465

JOB |

Energies

Energy Value Units
SCF Done: -1353.81413221 Eh
Zero-point correction 0.399633 Eh
Thermal correction to Energy 0.427837 Eh
Thermal correction to Enthalpy 0.428781 Eh
Thermal correction to Gibbs Free Energy 0.339082 Eh
Sum of electronic and zero-point Energies -1353.414499 Eh
Sum of electronic and thermal Energies -1353.386296 Eh
Sum of electronic and thermal Enthalpies -1353.385351 Eh
Sum of electronic and thermal Free Energies -1353.475050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9834 3.5628 -3.7342 7.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3195 -153.1011 -150.3098 3.7725 -8.3824 0.2725

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