GENERAL INFO

Title: 000281082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O5
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: -1031.05555650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2968 3.7889 -1.6204 5.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0055 -116.5745 -139.3245 -20.4243 -19.7066 -6.6771

JOB |

Energies

Energy Value Units
SCF Done: -1031.05549279 Eh
Zero-point correction 0.353321 Eh
Thermal correction to Energy 0.374458 Eh
Thermal correction to Enthalpy 0.375402 Eh
Thermal correction to Gibbs Free Energy 0.301770 Eh
Sum of electronic and zero-point Energies -1030.702172 Eh
Sum of electronic and thermal Energies -1030.681035 Eh
Sum of electronic and thermal Enthalpies -1030.680091 Eh
Sum of electronic and thermal Free Energies -1030.753722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2436 2.8881 -2.9981 5.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6231 -123.7365 -129.3080 -26.2409 -8.8143 -11.5810

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