GENERAL INFO

Title: 000074209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 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: -1257.64856400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2693 -0.0016 3.1652 3.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5374 -125.0963 -141.6451 -6.7552 -2.1070 -0.7710

JOB |

Energies

Energy Value Units
SCF Done: -1257.64857433 Eh
Zero-point correction 0.383170 Eh
Thermal correction to Energy 0.410916 Eh
Thermal correction to Enthalpy 0.411860 Eh
Thermal correction to Gibbs Free Energy 0.316198 Eh
Sum of electronic and zero-point Energies -1257.265405 Eh
Sum of electronic and thermal Energies -1257.237659 Eh
Sum of electronic and thermal Enthalpies -1257.236714 Eh
Sum of electronic and thermal Free Energies -1257.332376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2526 -0.0919 3.1706 3.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4298 -124.2277 -141.9790 -6.6708 -2.2230 -0.6300

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