GENERAL INFO

Title: 000298269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO5
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: -1054.15377066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2613 -3.8880 0.8252 5.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2489 -136.7721 -122.3819 7.5377 2.3785 7.3362

JOB |

Energies

Energy Value Units
SCF Done: -1054.15384718 Eh
Zero-point correction 0.391849 Eh
Thermal correction to Energy 0.415750 Eh
Thermal correction to Enthalpy 0.416695 Eh
Thermal correction to Gibbs Free Energy 0.337284 Eh
Sum of electronic and zero-point Energies -1053.761998 Eh
Sum of electronic and thermal Energies -1053.738097 Eh
Sum of electronic and thermal Enthalpies -1053.737153 Eh
Sum of electronic and thermal Free Energies -1053.816564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2843 -3.9367 -0.3914 5.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9290 -139.1418 -120.9068 -6.0776 3.6946 -3.0592

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