GENERAL INFO

Title: 000002486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 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: -1056.68065546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0962 -0.0322 4.5616 4.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2125 -128.2638 -134.1877 -1.4696 8.9473 -9.3670

JOB |

Energies

Energy Value Units
SCF Done: -1056.68057176 Eh
Zero-point correction 0.434076 Eh
Thermal correction to Energy 0.460275 Eh
Thermal correction to Enthalpy 0.461220 Eh
Thermal correction to Gibbs Free Energy 0.372285 Eh
Sum of electronic and zero-point Energies -1056.246495 Eh
Sum of electronic and thermal Energies -1056.220296 Eh
Sum of electronic and thermal Enthalpies -1056.219352 Eh
Sum of electronic and thermal Free Energies -1056.308287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3433 0.4225 -4.4749 4.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4703 -126.7568 -140.7903 6.3923 -2.8346 -6.6456

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