GENERAL INFO

Title: 000292920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O5
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: -1069.00526220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7955 3.4328 -1.0265 3.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5427 -129.3541 -128.4996 -8.4367 -2.1659 0.3793

JOB |

Energies

Energy Value Units
SCF Done: -1069.00526984 Eh
Zero-point correction 0.352383 Eh
Thermal correction to Energy 0.377570 Eh
Thermal correction to Enthalpy 0.378514 Eh
Thermal correction to Gibbs Free Energy 0.296318 Eh
Sum of electronic and zero-point Energies -1068.652887 Eh
Sum of electronic and thermal Energies -1068.627700 Eh
Sum of electronic and thermal Enthalpies -1068.626756 Eh
Sum of electronic and thermal Free Energies -1068.708952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7567 -3.4328 -1.0550 3.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4408 -129.2407 -128.1294 -7.9045 3.2282 -0.1119

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