GENERAL INFO

Title: 000114843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -1016.13519451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3034 0.0240 1.2543 3.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6819 -123.7336 -133.8251 -4.4475 5.0637 -10.0380

JOB |

Energies

Energy Value Units
SCF Done: -1016.13501842 Eh
Zero-point correction 0.383450 Eh
Thermal correction to Energy 0.406013 Eh
Thermal correction to Enthalpy 0.406957 Eh
Thermal correction to Gibbs Free Energy 0.331431 Eh
Sum of electronic and zero-point Energies -1015.751569 Eh
Sum of electronic and thermal Energies -1015.729006 Eh
Sum of electronic and thermal Enthalpies -1015.728062 Eh
Sum of electronic and thermal Free Energies -1015.803587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2518 0.0759 -1.3810 3.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8692 -121.7094 -136.1330 5.4544 -3.7581 -8.5637

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