GENERAL INFO

Title: 000229118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29NO4
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: -943.331562337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2175 -2.6846 4.7491 5.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0821 -130.0529 -125.2884 11.5402 -27.0550 1.4913

JOB |

Energies

Energy Value Units
SCF Done: -943.331479675 Eh
Zero-point correction 0.425065 Eh
Thermal correction to Energy 0.448979 Eh
Thermal correction to Enthalpy 0.449923 Eh
Thermal correction to Gibbs Free Energy 0.366951 Eh
Sum of electronic and zero-point Energies -942.906414 Eh
Sum of electronic and thermal Energies -942.882500 Eh
Sum of electronic and thermal Enthalpies -942.881556 Eh
Sum of electronic and thermal Free Energies -942.964528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1607 -1.3280 -5.2936 5.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4731 -128.1098 -125.9853 -4.3885 -29.7627 -0.3769

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