GENERAL INFO

Title: 000117467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -920.258660157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1709 -0.3667 0.1262 1.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0358 -115.0136 -112.9672 -1.1157 2.3117 -10.9398

JOB |

Energies

Energy Value Units
SCF Done: -920.258465633 Eh
Zero-point correction 0.386910 Eh
Thermal correction to Energy 0.410434 Eh
Thermal correction to Enthalpy 0.411378 Eh
Thermal correction to Gibbs Free Energy 0.331203 Eh
Sum of electronic and zero-point Energies -919.871555 Eh
Sum of electronic and thermal Energies -919.848032 Eh
Sum of electronic and thermal Enthalpies -919.847087 Eh
Sum of electronic and thermal Free Energies -919.927262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2280 -0.0640 0.1022 1.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8489 -107.8963 -118.8956 -2.7365 -1.7395 -9.7349

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