GENERAL INFO

Title: 000114342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94171
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: -920.228098100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0189 -0.3295 -0.0001 0.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5395 -104.5121 -123.9665 -0.0585 -19.5414 -0.0833

JOB |

Energies

Energy Value Units
SCF Done: -920.228207088 Eh
Zero-point correction 0.384320 Eh
Thermal correction to Energy 0.408024 Eh
Thermal correction to Enthalpy 0.408968 Eh
Thermal correction to Gibbs Free Energy 0.325396 Eh
Sum of electronic and zero-point Energies -919.843887 Eh
Sum of electronic and thermal Energies -919.820183 Eh
Sum of electronic and thermal Enthalpies -919.819239 Eh
Sum of electronic and thermal Free Energies -919.902811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0185 -0.3292 0.0013 0.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9650 -104.5103 -125.5400 -0.0607 -18.7611 -0.0716

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