GENERAL INFO

Title: 000125652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 1 O 12
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: -1504.08317503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5795 3.9961 -1.9791 7.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3692 -160.0214 -167.4146 -3.5140 -9.9051 1.4781

JOB |

Energies

Energy Value Units
SCF Done: -1504.08310828 Eh
Zero-point correction 0.410221 Eh
Thermal correction to Energy 0.439104 Eh
Thermal correction to Enthalpy 0.440048 Eh
Thermal correction to Gibbs Free Energy 0.348734 Eh
Sum of electronic and zero-point Energies -1503.672887 Eh
Sum of electronic and thermal Energies -1503.644004 Eh
Sum of electronic and thermal Enthalpies -1503.643060 Eh
Sum of electronic and thermal Free Energies -1503.734375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5169 -4.3470 -1.3448 7.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9760 -160.5045 -166.3868 -2.2249 9.7633 -2.6915

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