GENERAL INFO

Title: 000197426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 1 O 8
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: -1203.48982746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0768 2.4837 0.1254 2.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9230 -128.4047 -140.2634 17.4445 -5.7348 3.4317

JOB |

Energies

Energy Value Units
SCF Done: -1203.48981997 Eh
Zero-point correction 0.393742 Eh
Thermal correction to Energy 0.418564 Eh
Thermal correction to Enthalpy 0.419508 Eh
Thermal correction to Gibbs Free Energy 0.339530 Eh
Sum of electronic and zero-point Energies -1203.096078 Eh
Sum of electronic and thermal Energies -1203.071256 Eh
Sum of electronic and thermal Enthalpies -1203.070312 Eh
Sum of electronic and thermal Free Energies -1203.150290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3249 -0.8334 -2.3210 2.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2674 -140.0910 -125.7046 -11.7623 -12.4767 3.2763

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