GENERAL INFO

Title: 000010197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 O 5
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: -1016.14131309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3972 2.0485 0.6732 4.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6722 -124.3533 -136.8020 -0.2575 0.4478 2.0630

JOB |

Energies

Energy Value Units
SCF Done: -1016.14125176 Eh
Zero-point correction 0.384365 Eh
Thermal correction to Energy 0.406521 Eh
Thermal correction to Enthalpy 0.407466 Eh
Thermal correction to Gibbs Free Energy 0.333424 Eh
Sum of electronic and zero-point Energies -1015.756887 Eh
Sum of electronic and thermal Energies -1015.734730 Eh
Sum of electronic and thermal Enthalpies -1015.733786 Eh
Sum of electronic and thermal Free Energies -1015.807828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5534 -1.7263 0.5277 4.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4953 -124.1009 -136.9496 -0.4450 -0.4954 -1.5707

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