GENERAL INFO

Title: 000117580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89443
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: -920.255400436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2150 -1.3556 -0.6738 3.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6811 -98.8665 -125.1837 -1.2620 -8.7172 -4.8923

JOB |

Energies

Energy Value Units
SCF Done: -920.255399730 Eh
Zero-point correction 0.386390 Eh
Thermal correction to Energy 0.410121 Eh
Thermal correction to Enthalpy 0.411065 Eh
Thermal correction to Gibbs Free Energy 0.329950 Eh
Sum of electronic and zero-point Energies -919.869009 Eh
Sum of electronic and thermal Energies -919.845279 Eh
Sum of electronic and thermal Enthalpies -919.844335 Eh
Sum of electronic and thermal Free Energies -919.925449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6959 3.4779 0.2323 3.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7403 -113.1219 -122.4913 7.2047 0.3962 -11.0676

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