GENERAL INFO

Title: 000202174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 2 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: -996.315349693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9003 3.9097 0.6656 4.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7550 -143.4770 -123.4979 1.2416 -4.9706 2.9321

JOB |

Energies

Energy Value Units
SCF Done: -996.315297459 Eh
Zero-point correction 0.401015 Eh
Thermal correction to Energy 0.422373 Eh
Thermal correction to Enthalpy 0.423318 Eh
Thermal correction to Gibbs Free Energy 0.349076 Eh
Sum of electronic and zero-point Energies -995.914282 Eh
Sum of electronic and thermal Energies -995.892924 Eh
Sum of electronic and thermal Enthalpies -995.891980 Eh
Sum of electronic and thermal Free Energies -995.966222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9355 -3.9310 -0.3700 4.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5558 -139.9220 -126.2892 -0.0444 5.1300 -7.4029

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