GENERAL INFO

Title: 000192236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -1427.82711453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4891 -2.7596 -4.9349 10.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2015 -133.9315 -157.2610 -6.7177 -5.2829 10.4101

JOB |

Energies

Energy Value Units
SCF Done: -1427.82701091 Eh
Zero-point correction 0.381681 Eh
Thermal correction to Energy 0.410246 Eh
Thermal correction to Enthalpy 0.411190 Eh
Thermal correction to Gibbs Free Energy 0.320468 Eh
Sum of electronic and zero-point Energies -1427.445329 Eh
Sum of electronic and thermal Energies -1427.416765 Eh
Sum of electronic and thermal Enthalpies -1427.415821 Eh
Sum of electronic and thermal Free Energies -1427.506543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5634 3.3944 4.3790 10.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9032 -131.7969 -159.7989 7.1911 4.2336 6.8693

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