GENERAL INFO

Title: 000125849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 N 1 O 4
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: -943.385286044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4560 -11.5512 -0.1228 11.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7381 -122.0598 -127.4930 29.1027 6.7798 -13.4189

JOB |

Energies

Energy Value Units
SCF Done: -943.385317155 Eh
Zero-point correction 0.426468 Eh
Thermal correction to Energy 0.450456 Eh
Thermal correction to Enthalpy 0.451400 Eh
Thermal correction to Gibbs Free Energy 0.372643 Eh
Sum of electronic and zero-point Energies -942.958849 Eh
Sum of electronic and thermal Energies -942.934861 Eh
Sum of electronic and thermal Enthalpies -942.933917 Eh
Sum of electronic and thermal Free Energies -943.012674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4737 -11.3233 -2.2703 11.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9359 -129.8762 -121.4590 -32.0293 0.7730 6.6706

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