GENERAL INFO

Title: 000228916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO4
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: -904.080508943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4507 3.8349 3.8741 5.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5660 -122.3695 -119.4990 -13.5437 -16.7478 0.5830

JOB |

Energies

Energy Value Units
SCF Done: -904.080559830 Eh
Zero-point correction 0.397967 Eh
Thermal correction to Energy 0.420216 Eh
Thermal correction to Enthalpy 0.421160 Eh
Thermal correction to Gibbs Free Energy 0.344146 Eh
Sum of electronic and zero-point Energies -903.682592 Eh
Sum of electronic and thermal Energies -903.660344 Eh
Sum of electronic and thermal Enthalpies -903.659400 Eh
Sum of electronic and thermal Free Energies -903.736414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5037 -2.5408 -4.8172 5.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0244 -122.0866 -120.5440 8.3692 20.2608 -0.2304

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