GENERAL INFO

Title: 000252154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO6
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: -1090.12879400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2602 0.2375 -2.9951 3.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5078 -154.1951 -126.1865 8.9704 -11.0598 12.9164

JOB |

Energies

Energy Value Units
SCF Done: -1090.12878228 Eh
Zero-point correction 0.363454 Eh
Thermal correction to Energy 0.388842 Eh
Thermal correction to Enthalpy 0.389786 Eh
Thermal correction to Gibbs Free Energy 0.306192 Eh
Sum of electronic and zero-point Energies -1089.765329 Eh
Sum of electronic and thermal Energies -1089.739940 Eh
Sum of electronic and thermal Enthalpies -1089.738996 Eh
Sum of electronic and thermal Free Energies -1089.822590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1130 0.1986 -3.0066 3.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2976 -150.7155 -132.8225 1.7509 9.3853 -17.6980

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